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2-Chloronicotinic acid

CAS：2942-59-8
MW:157.553
MF：C6H4ClNO2

2-Chloronicotinic acid, with the chemical formula C6H4ClNO2 and CAS registry number 2942-59-8, is a compound known for its applications in various chemical processes. This white crystalline solid is characterized by its chlorine and carboxylic acid functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals, agrochemicals, and other organic compounds. 2-Chloronicotinic acid is also used as a ligand in coordination chemistry and as a starting material for the preparation of heterocyclic compounds. It has been studied for its antimicrobial, anti-inflammatory, and anticancer properties. Overall, 2-Chloronicotinic acid is a versatile compound with diverse applications in the field of chemistry.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2-Chloronicotinic acid

1.2 Synonyms: 2-Chloro Nicotinc Acid; 2-chloro-3-picolinate; 2-CHLORO-3-PYRIDINECARBOXYLIC ACID; 2-chloro-3-pyridinecarboxylicaci; 2-Chloronicotinic ac; 2-chloro-nicotinic acid; 2-chloronicotinoic acid; 2-CHLORONITINICACID; 2-CHLOROPYRIDIN-3-CARBOXYLIC ACID; 2-CHLOROPYRIDINE-3-CARBOXYLIC ACID; 2CLNA; 3-Pyridinecarboxylic acid, 2-chloro-; CHLORONICOTINIC ACID; EINECS 220-937-0; MFCD00006236; RARECHEM AL BO 0287; T6NJ BG CVQ; TIMTEC-BB SBB004002;

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1.3 CAS No.: 2942-59-8

1.4 CID: 76258

1.5 EINECS: 220-937-0

1.6 Molecular Formula: C6H4ClNO2

1.7 Inchi: InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)

1.8 InChkey: IBRSSZOHCGUTHI-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=C(N=C1)Cl)C(=O)O

1.10 Isomers Smiles: C1=CC(=C(N=C1)Cl)C(=O)O

2. Properties

2.1 Appearance: White to cream Powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: White to cream powder 2-Chloronicotinic acid Preparation Products And Raw materials Preparation Products

2.4 Color/Form: White to cream

2.5 pKa: 2.07±0.25(Predicted)

2.6 Water Solubility: Slightly soluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Description

2-Chloronicotinic acid, with the chemical formula C6H4ClNO2, has the CAS number 2942-59-8. It appears as a white to light yellow crystalline powder. This compound has a slight odor. Its basic structure consists of a chlorine atom attached to a carbon atom in a pyridine ring. 2-Chloronicotinic acid is sparingly soluble in water. Safety information indicates that it may cause irritation to the skin, eyes, and respiratory system. Ingestion or inhalation of this compound may cause harm to the digestive and respiratory systems. It is important to handle this chemical with caution and use appropriate protective measures.

Applicable Fields

Agriculture: 2-Chloronicotinic acid is used in the field of agriculture as a herbicide. Its purpose in this field involves its ability to inhibit the growth of unwanted plants. The mechanism of action in herbicidal applications involves interfering with the plant's metabolic processes, leading to its death.

Chemical synthesis: This compound is also used in chemical synthesis. Its purpose in this field involves its ability to serve as a building block for the synthesis of various organic compounds. The mechanism of action in chemical synthesis involves its participation in chemical reactions to form new compounds.

Storage

Conditions: Store in a cool and dry place.

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3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 25 companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 11 of 25 companies. For more detailed information, please visit ECHA C&L website

Of the 10 notification(s) provided by 14 of 25 companies with hazard statement code(s):

H315 (92.86%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (92.86%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (78.57%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

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3.3 Methods of Manufacturing: There are two preparation methods.?(1) Using 3-methylpyridine as the raw material, first react with hydrogen peroxide to form N-oxy-3-methylpyridine, and then add trichlorooxygen dropwise in the solvent in the presence of acid-binding agent diisopropylamine Phosphorus is used as a chlorinating agent for cyclic chlorination to obtain a mixture of 2-chloro-5-methylpyridine and 2-chloro-3-methylpyridine. The separation technique combining crystallization and rectification can be used to obtain 2-chloro -5-methylpyridine and 2-chloro-3-methylpyridine.?2-chloro-3-methylpyridine undergoes side chain chlorination to obtain 2-chloro-3-trichloromethylpyridine, which can be further hydrolyzed to obtain 2-chloro-3-pyridinecarboxylic acid chloride or 2-chloro-3-pyridinecarboxylic acid (2-chloronicotinic acid).?(2) Introduce chlorine gas into the mixed solution of phosphorus oxychloride and phosphorus trichloride, the temperature is controlled at about 60 ℃, until the remaining chlorine gas escapes, cool and add niacin N-oxide in batches, heat and mix Liquid in.?The reaction is performed at 100 to 105°C for 1 to 1.5 hours. After the reaction mixture is transparent, the reaction is stirred for 30 minutes, and the phosphorus oxychloride is removed under reduced pressure. The resulting residue is cooled to room temperature and water is added to obtain a finished product.

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3.4 Usage: An intermediate for agrochemicals, feed additives, pharmaceuticals and animal food enrichments.

4. Safety and Handling

4.1 Safety: Safty information about?2-Chloronicotinic acid (CAS NO.2942-59-8) is:?
Hazard Codes:?Xi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-37/39-26-36?
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.?
S37/39:Wear suitable gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
WGK Germany: 3
Hazard Note: Irritant
TSCA: T
HazardClass: IRRITANT
HS Code: 29333999

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4.2 Specification: ?2-Chloronicotinic acid , its cas register number is 2942-59-8. It also can be called 2-Chloro-3-pyridinecarboxylic acid ; Nicotinic acid, 2-chloro-?; 3-Pyridinecarboxylic acid, 2-chloro-?.It is a?white to cream powder.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : 90 MHz in DMSO-d6

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

2942-59-8Total: 2 Synthesis Route

2398-81-4 33 Suppliers

5326-23-8 319 Suppliers

2942-59-8 554 Suppliers

2398-81-4 33 Suppliers

10026-13-8 66 Suppliers

10025-87-3

2942-59-8 554 Suppliers

10177-29-4 184 Suppliers

8. Precursor and Product

precursor:

2398-81-4

10026-13-8

product:

6602-51-3

5698-68-0

7463-56-1

6631-37-4

1452-94-4

109-09-1

3809-93-6

4433-01-6

6537-46-8

609-71-2

9. Computed Properties

Molecular Weight：157.553g/mol
Molecular Formula：C₆H₄ClNO₂
Compound Is Canonicalized：True
Exact Mass：1.3
XLogP3-AA：156.9930561
Monoisotopic Mass：156.9930561
Complexity：140
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：50.2
Heavy Atom Count：：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBiMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgIACAAADALBmiQ8iJIIEgCoAjD3TACCgCA1BiAI2CE4btgIJvrBl5GEcYhmwAHI3caYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

BRN: 119023

Chemical Properties: White to cream powder

Uses: 2-Chloronicotinic Acid is used in the preparation of 4-thiazolidinone derivatives and Schiff bases displaying antimicrobial activity.

Storage Conditions: There are two preparation methods.?(1) Using 3-methylpyridine as the raw material, first react with hydrogen peroxide to form N-oxy-3-methylpyridine, and then add trichlorooxygen dropwise in the solvent in the presence of acid-binding agent diisopropylamine Phosphorus is used as a chlorinating agent for cyclic chlorination to obtain a mixture of 2-chloro-5-methylpyridine and 2-chloro-3-methylpyridine. The separation technique combining crystallization and rectification can be used to obtain 2-chloro -5-methylpyridine and 2-chloro-3-methylpyridine.?2-chloro-3-methylpyridine undergoes side chain chlorination to obtain 2-chloro-3-trichloromethylpyridine, which can be further hydrolyzed to obtain 2-chloro-3-pyridinecarboxylic acid chloride or 2-chloro-3-pyridinecarboxylic acid (2-chloronicotinic acid).?(2) Introduce chlorine gas into the mixed solution of phosphorus oxychloride and phosphorus trichloride, the temperature is controlled at about 60 ℃, until the remaining chlorine gas escapes, cool and add niacin N-oxide in batches, heat and mix Liquid in.?The reaction is performed at 100 to 105°C for 1 to 1.5 hours. After the reaction mixture is transparent, the reaction is stirred for 30 minutes, and the phosphorus oxychloride is removed under reduced pressure. The resulting residue is cooled to room temperature and water is added to obtain a finished product.

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Manufacturing Info: 3-Pyridinecarboxylic acid, 2-chloro-: ACTIVE

Use Classification: Environmental transformation -> Pesticide transformation products (metabolite, successor)

11. Toltal 518 Suppliers View more

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12. Related Questions

: What are the Applications and Biosynthesis of 2-Chloronicotinic Acid?General Description 2-Chloronicotinic acid is a key compound used in pesticides, particularly neonicotinoid insecticides, due to its effectiveness in pest control. It serves as an important intermedia..; What Makes 2-Chloronicotinic Acid So Special?2-Chloronicotinic acid is a common chemical component in the pharmaceutical field. It has a wide range of applications and plays an important role in many drug and chemical syntheses. This article wil..; How can 2-Chloronicotinic acid be synthesized efficiently?2-Chloronicotinic acid is an important intermediate in agriculture and pharmaceuticals. It is used to prepare new efficient herbicides such as pyridimisulfuron-methyl, non-steroidal anti-inflammatory ..; What is the application and analysis method of 2-Chloronicotinic acid?In recent years, with the development of pesticide and pharmaceutical sciences, the 2-Chloronicotinic acid series of chemicals has gained widespread attention and application. 2-Chloronicotinic acid, ..

13. Realated Product Infomation

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