Encyclopedia / Plant Growth Regulator / Pharmaceutical Intermediates / Organic Intermediate

4-Chlorophenoxyacetic acid

CAS：122-88-3
MW:186.591
MF：C8H7ClO3

2-(4-Chlorophenoxy)acetic Acid is used in the synthesis of a new class of hypoxia-inducible factor-1 inhibitors.

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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: 4-Chlorophenoxyacetic acid

1.2 Synonyms: (2-chlorophenoxy)ethanoicacid; (4-Chlorophenoxy)acetic acid; 2-(4-Chlorophenoxy)acetic acid; 2-(4-Chloro-phenoxy)acetic acid; 4-ChFU; 4-CP; 4-CPA; Acetic acid, (4-chlorophenoxy)-; Acetic acid, 2-(4-chlorophenoxy)-; EINECS 204-581-3; kyselina4-chlorfenoxyoctova; Marks 4-cpa; marks4-cpa; MFCD00004305; parachlorophenoxyacetic acid; P-CHLOROPHENOXYACETIC ACID; p-Monochlorophenoxy acetic acid; QV1OR DG; RARECHEM AL BO 0389; Sure-Set; tomatofix;

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1.3 CAS No.: 122-88-3

1.4 CID: 26229

1.5 EINECS: 204-581-3

1.6 Molecular Formula: C8H7ClO3

1.7 Inchi: InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

1.8 InChkey: SODPIMGUZLOIPE-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC=C1OCC(=O)O)Cl

1.10 Isomers Smiles: C1=CC(=CC=C1OCC(=O)O)Cl

2. Properties

2.1 Solubility: 957mg/l

2.2 AnalyticLaboratory Methods: NUMEROUS METHODS HAVE BEEN DEVELOPED FOR THE ANALYSIS OF PHENOXY HERBICIDES INCLUDING 4-CPA;. TECHNIQUES CONSIDERED ARE COLORIMETRY/SPECTROPHOTOMETRY, BIOASSAY, PAPER CHROMATOGRAPHY, TLC, GC AND MS.

2.3 Appearance: white to light beige powder

2.4 Storage: Ambient temperatures.

2.5 Chemical Properties: white to light beige powder

2.6 Color/Form: Prisms or needles from water

2.7 Decomposition: When heated to decomposition it emits toxic fumes of /hydrogen chloride;/.

2.8 Odor Threshold: Odorless

2.9 pKa: pK1: 3.10 (25°C)

2.10 Water Solubility: Slightly soluble in water

2.11 Spectral Properties: MAX ABSORPTION (WATER, 0.1 N HYDROCHLORIC ACID): 278 NM (LOG E= 3.11); 284 NM SHOULDER (LOG E= 3.01); SADTLER REFERENCE NUMBER: 259 (IR, GRATING)
IR: 13139 (Sadtler Research Laboratories Prism Collection)
UV: 457 (Sadtler Research Laboratories Spectral Collection)
NMR: 500 (Varian Associates NMR Spectra Catalogue)
MASS: 30149 (NIST/EPA/MSDC Mass Spectral database, 1990 version)
Intense mass spectral: 141 m/z, 200 m/z

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2.12 Stability: Stable under normal temperatures and pressures.

2.13 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Definition: ChEBI: A chlorophenoxyacetic acid that is phenoxyacetic acid carrying a chloro substituent at position 4.

3.2 Description: 4-Chlorophenoxyacetic acid (CAS 122-88-3) is a white crystalline solid with a molecular formula of C8H7ClO3. It is soluble in water, ethanol, and acetone. The physical appearance of 4-Chlorophenoxyacetic acid is that of white crystals or a white powder. It has a melting point of 163-165°C and a boiling point of 160-165°C. This chemical is odorless and has a slightly sweet taste.

Applicable Fields
4-Chlorophenoxyacetic acid is widely used in various fields for its herbicidal properties. Its mechanism of action involves disrupting the growth of plants by mimicking the natural plant hormone auxin. This leads to uncontrolled growth and eventually the death of the plant. Some of the applicable fields and purposes of 4-Chlorophenoxyacetic acid include:

Agriculture: 4-Chlorophenoxyacetic acid is commonly used as a herbicide in agriculture to control the growth of weeds. It is effective in controlling broadleaf weeds in crops such as cereals, corn, and soybeans.

Horticulture: In horticulture, 4-Chlorophenoxyacetic acid is used to promote root formation in plant cuttings. It stimulates the growth of adventitious roots, allowing for successful propagation of plants.

Storage Conditions
Store in a cool, dry place.

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3.3 GHS Classification: Signal: Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral]

Precautionary Statement Codes
P264, P270, P301+P312, P330, and P501

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3.4 Purification Methods: Crystallise the acid from EtOH. It is a plant growth substance and a herbicide. [Beilstein 6 IV 845.] 4-Chlorophenoxyacetic acid Preparation Products And Raw materials Raw materials

3.5 Usage: 2-(4-Chlorophenoxy)acetic Acid is used in the synthesis of a new class of hypoxia-inducible factor-1 inhibitors.

4. Safety and Handling

4.1 Octanol/Water Partition Coefficient: log Kow = 2.25

4.2 Other Preventative Measures: Individuals with chronic skin disease or known hypersensitivity to /chlorophenoxy herbicides/ should either avoid using them or take strict precautions to avoid contact (respirator, gloves, etc.). /Chlorophenoxy compounds/

4.3 Cleanup Methods: If material is released or spilled, flush with water ... .

4.4 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

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4.5 Safety Profile: Moderately toxic by ingestion and intraperitoneal routes. Human mutation data reported. When heated to decomposition it emits toxic fumes of Cl-.

4.6 Formulations/Preparations: Marks 4-CPA, Tomato Fix concentrate, Tomato Hold, Tomatotone
Technical grade contains 4-chloro-o-cresol (
Aerosol, liquid, tablet.
... Aerosol spray in either a 2 or 0.005% solution.

4.7 Report: Reported in EPA TSCA Inventory.

4.8 Safety: Hazard Codes:?Xn,?Xi
Risk Statements: 22?
R22:Harmful if swallowed.
Safety Statements: 22?
S22:Do not breathe dust.
RIDADR: 2811
WGK Germany: 1
RTECS: AG0175000
F: 21
HazardClass: IRRITANT
HS Code: 29189090
Moderately toxic by ingestion and intraperitoneal routes. Human mutation data reported. When heated to decomposition it emits toxic fumes of Cl^?.

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4.9 Specification: ?4-Chlorophenoxyacetic acid (CAS NO.122-88-3) is also named as (4-Chlorophenoxy)acetic acid ; 4-06-00-00845 (Beilstein Handbook Reference) ; 4-CP ; 4-CPA ;?4CPA ; AI3-30799 ; Acetic acid, (4-chlorophenoxy)- ; Acetic acid, (p-chlorophenoxy)- ; BI 12 ; BRN 1211804 ; CCRIS 1465 ; CPA ; Caswell No. 204 ; EPA Pesticide Chemical Code 019401 ; HSDB 3944 ; Kyselina 4-chlorfenoxyoctova ; Kyselina 4-chlorfenoxyoctova [Czech] ; Marks 4-cpa ; PCPA ; Parachlorophenoxyacetic acid ; Sure-Set ; Tomato Fix ; Tomato Fix concentrate ; Tomato hold ; Tomatotone ; p-Chlorophenoxyacetic acid .?4-Chlorophenoxyacetic acid (CAS NO.122-88-3) is white to light beige powder with a clear flavor. It is soluble in alcohol, acetone and benzene, slightly soluble in water. It is?toxic and flammable. It will produce toxic?chlorine gas when buring. So the storage environment should be ventilate, low-temperature and dry. Keep?4-Chlorophenoxyacetic acid (CAS NO.122-88-3) separate from raw materials of food.

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4.10 Toxicity

1.	???	dns-hmn:oth 10?mmol/L	???	ZYDXDM ?? Zhejiang Yike Daxue Xuebao. Journal of Zhejiang Medical University. 13 (2)(1984),74.
2.	???	orl-rat LD50:850?mg/kg	???	RREVAH ?? Residue Reviews. 10 (1965),97.
3.	???	ipr-mus LD50:680?mg/kg	???	CHTPBA ?? Chimica Therapeutica. 5 (1970),211.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in DMSO-d6

13C NMR : Predict

1H NMR : in DMSO-d6

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Raman : 4880 A,100M,powder

Mass spectrum (electron ionization)

7. Synthesis Route

122-88-3Total: 23 Synthesis Route

51-68-3 25 Suppliers

122-88-3 219 Suppliers

94-75-7 298 Suppliers

122-88-3 219 Suppliers

122-59-8 174 Suppliers

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8. Precursor and Product

precursor:

51-68-3

4841-22-9

3598-10-5

94-75-7

106-48-9

122-59-8

product:

51-68-3

1149-65-1

4122-68-3

94-75-7

575-89-3

6293-91-0

106-48-9

1892-43-9

533-23-3

122-59-8

9. Computed Properties

Molecular Weight：186.591g/mol
Molecular Formula：C₈H₇ClO₃
Compound Is Canonicalized：True
XLogP3-AA：186.0083718
Monoisotopic Mass：186.0083718
Complexity：152
Rotatable Bond Count：3
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：46.5
Heavy Atom Count：：12
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：AAADcYBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAagkCIwDoAABgCIACDSCAICCAAgJQAIiABGCogNJiKFMx6COCCkwBELqAeAQAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

10.Other Information

BRN: 1211804

Chemical Properties: white to light beige powder

Uses: 2-(4-Chlorophenoxy)acetic Acid is used in the synthesis of a new class of hypoxia-inducible factor-1 inhibitors.

Uses: 4-chlorophenoxy acetic acid (4-CPA), a chlorine derivative of phenoxyacetic acid (PA), is a plant growth regulator used as a herbicide.

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12. Related Questions

: What is 4-Chlorophenoxyacetic acid and how is it used in plant growth regulation? 4-Chlorophenoxyacetic acid, also known as 4-CPA, is a phenol-based plant growth regulator. It can be absorbed by plants through roots, stems, leaves, flowers, and fruits, with a long duration of biol..; What are the physicochemical properties and application transformations of 4-Chlorophenoxyacetic acid?4-Chlorophenoxyacetic acid, the English name is 4-Chlorophenoxyacetic acid, is a white crystalline solid under normal temperature and pressure. 4-Chlorophenoxyacetic acid can be used as an intermediat..; What is the background and overview of 4-Chlorophenoxyacetic acid?4-Chlorophenoxyacetic acid is an intermediate of the central nervous system stimulant methyl chlorophenoxyisobutyrate and also a plant growth regulator. It is a highly efficient and multifunctional pl..

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