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5-Fluoronicotinic acid

CAS：402-66-4
MW:141.101
MF：C6H4FNO2

5-Fluoronicotinic acid, with the chemical formula C6H4FN02 and CAS registry number 402-66-4, is a compound known for its applications in pharmaceutical research and organic synthesis. This white crystalline solid is characterized by its fluorine and carboxylic acid functional groups. It is commonly used as a building block in the synthesis of various pharmaceuticals and agrochemicals. 5-Fluoronicotinic acid is also used as a ligand in coordination chemistry and as a precursor for the preparation of fluorinated heterocycles. Its unique properties make it a valuable tool in the development of new drugs and chemical compounds.

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

1. Names and Identifiers

1.1 Name: 5-Fluoronicotinic acid

1.2 Synonyms: 3-Pyridinecarboxylic acid, 5-fluoro-; 5-Fluoro-3-pyridinecarboxylic Acid; 5-fluoro-3-pyridinecarboxylicaci; 5-Fluoronicotinic ac; 5-Fluoronicotonicac; 5-FLUOROPYRIDINE-3-CARBOXYLIC ACID; 5-Fluoropyridine-3-carboxylic acid, 3-Carboxy-5-fluoropyridine; AURORA KA-3033; MFCD01318537; Nicotinic acid, 5-fluoro-; T6NJ CVQ EF;

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1.3 CAS No.: 402-66-4

1.4 CID: 120232

1.5 EINECS: 1533716-785-6

1.6 Molecular Formula: C6H4FNO2

1.7 Inchi: InChI=1S/C6H4FNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)

1.8 InChkey: BXZSBDDOYIWMGC-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(C=NC=C1F)C(=O)O

1.10 Isomers Smiles: C1=C(C=NC=C1F)C(=O)O

2. Properties

2.1 Solubility: Soluble in methanol.

2.2 Appearance: Off-white Powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: White solid 5-Fluoronicotinic acid Preparation Products And Raw materials Preparation Products

2.5 Color/Form: Off-white

2.6 pKa: 3.13±0.10(Predicted)

2.7 Water Solubility: soluble in methanol.

3. Use and Manufacturing

3.1 Description

5-Fluoronicotinic acid, with the chemical formula C6H4FN2O2, has the CAS number 402-66-4. It appears as a white to off-white crystalline powder. This compound has no distinct odor. Its basic structure consists of a fluorine atom attached to a carbon atom in the pyridine ring. 5-Fluoronicotinic acid is sparingly soluble in water. Safety information regarding this compound is not available.

Applicable Fields

Pharmaceuticals: 5-Fluoronicotinic acid is used in the pharmaceutical industry for the synthesis of various drugs. Its purpose in this field involves its ability to serve as a building block in the production of pharmaceutical compounds. The mechanism of action in pharmaceuticals varies depending on the specific drug being synthesized.

Storage

Conditions: Store in a cool and dry place.

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4. Safety and Handling

4.1 Safety: Hazard Codes Xi
Risk Statements 36/37/38
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements 26-36/37/39
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39: Wear suitable protective clothing, gloves and eye/face protection

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4.2 Specification: Safety Statements:26-36/37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection

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4.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	2gm/kg (2000mg/kg)		United States Patent Document. Vol. #3737542,

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

402-66-4Total: 18 Synthesis Route

70-57-5 12 Suppliers

402-66-4 115 Suppliers

407-21-6 97 Suppliers

402-66-4 115 Suppliers

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7. Precursor and Product

precursor:

21901-34-8

22280-56-4

591-22-0

3222-49-9

1603-40-3

2546-56-7

70-57-5

3430-19-1

407-21-6

372-47-4

product:

350-04-9

455-70-9

70-58-6

39891-04-8

1526-16-5

342602-55-5

210169-05-4

8. Computed Properties

Molecular Weight：141.101g/mol
Molecular Formula：C₆H₄FNO₂
Compound Is Canonicalized：True
Exact Mass：0.5
XLogP3-AA：141.02260653
Monoisotopic Mass：141.02260653
Complexity：140
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：4
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：AAADcYBiMQAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHwAACAAADADBmgw8iJIIEgCoAjD3TACCgCA1ACAA2CEoTNgIJvrAlZGEcYhmwAHI2caYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9.Other Information

Usage: 5-Fluoronicotinic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.

Mesh Entry Terms: 5-fluoro-3-pyridinecarboxylic acid

10. Toltal 105 Suppliers View more

Hebei Hongtan Technology Co., Ltd.

^1YR

Tel: Update Time:2024/11/08

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Baoji Guokang Healthchem co.,ltd

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Tel: Update Time:2024/11/15

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Amitychem Corporation

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Tel: Update Time:2023/06/28

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Dayang Chem (Hangzhou) Co., Ltd.

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Tel: Update Time:2024/06/17

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Hangzhou KieRay Chem Co., Ltd.

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Tel: Update Time:2024/05/22

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11. Related Questions

: What is 5-Fluoronicotinic Acid and How is it Synthesized?5-Fluoronicotinic acid, also known as 5-FNA, is a white or pale yellow solid at room temperature and pressure. It contains both alkaline pyridine units and acidic carboxyl groups, so the acidity and a..

12. Realated Product Infomation