Encyclopedia / Pharmaceutical Intermediates / Organic Intermediate

PHENOXYACETIC ACID

CAS：614-20-0
MW:164.16
MF：C9H8O3

PHENOXYACETIC ACID, with the chemical formula C8H8O3 and CAS registry number 614-20-0, is a compound known for its applications in various industries. This colorless liquid, also referred to as 2-Phenoxyacetic acid, is characterized by its phenoxy and acetic acid functional groups. It is commonly used as a herbicide, specifically as a growth regulator for plants. PHENOXYACETIC ACID works by disrupting the plant's hormone balance, inhibiting growth and causing the plant to eventually die. It is also used in the synthesis of other organic compounds and as a precursor for the production of pharmaceuticals. PHENOXYACETIC ACID is considered to be relatively safe for human and environmental health when used according to proper guidelines and regulations.

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

1. Names and Identifiers

1.1 Name: PHENOXYACETIC ACID

1.2 Synonyms: 3-Oxo-3-phenylpropanoic acid; 3-Oxo-3-phenylpropionic acid; Acetic acid, benzoyl-; Aceticacid, benzoyl- (6CI,7CI,8CI); Acetophenone-2-carboxylic acid; Benzenepropanoic acid, β-oxo-; Benzoylacetic acid; b-Oxobenzenepropanoic acid; EINECS 204-556-7; Hydrocinnamic acid, b-oxo-; Hydrocinnamic acid, β-oxo-; MFCD00004296; NSC 97769; Phenyloxyl acetic acid; α-Ketohydrocinnamic acid; β-Oxobenzenepropanoic acid;

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1.3 CAS No.: 614-20-0

1.4 CID: 97045

1.5 EINECS: 204-556-7

1.6 Molecular Formula: C9H8O3

1.7 Inchi: InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

1.8 InChkey: HXUIDZOMTRMIOE-UHFFFAOYSA-N

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

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

2. Properties

2.1 Solubility: 微溶 (7.9 g/L) (25 oC),

2.2 pKa: 2.76±0.32(Predicted)

3. Use and Manufacturing

3.1 Description

PHENOXYACETIC ACID, with the chemical formula C8H8O3, has the CAS number 614-20-0. It appears as a white crystalline solid with a faint, acetic odor. The basic structure of PHENOXYACETIC ACID consists of a phenyl group attached to an acetic acid group. This compound is soluble in water. PHENOXYACETIC ACID is considered to be relatively safe for use. However, it may cause irritation to the skin and eyes. It is important to handle this chemical with care and use appropriate protective measures. PHENOXYACETIC ACID is not known to pose any significant environmental hazards.

Applicable Fields

Herbicide: PHENOXYACETIC ACID is commonly used as a herbicide in agricultural and horticultural applications. Its purpose in this field is to control the growth of unwanted plants by disrupting their hormonal balance. The mechanism of action of PHENOXYACETIC ACID as a herbicide involves mimicking the plant hormone auxin, which leads to uncontrolled growth and eventually the death of the target plants.

Laboratory Research: PHENOXYACETIC ACID is also used in laboratory research for various purposes. It can be used as a reagent in organic synthesis reactions or as a starting material for the synthesis of other compounds. Its mechanism of action in laboratory research depends on the specific reaction or application it is being used for.

Storage

Conditions: Store in a cool and dry place.

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4. Safety and Handling

4.1 Safety: Hazard Codes:Xn
Risk Statements:22-36/37/38
22:Harmful if swallowed
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
WGK Germany:3

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4.2 Specification: Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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6. Synthesis Route

614-20-0Total: 44 Synthesis Route

94-02-0 170 Suppliers

614-20-0 36 Suppliers

98-86-2 326 Suppliers

614-20-0 36 Suppliers

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7. Precursor and Product

precursor:

637-44-5

98-88-4

124-38-9

611-71-2

98-86-2

602-98-2

94-02-0

618-32-6

150-30-1

614-27-7

product:

3480-87-3

5526-43-2

25855-99-6

36567-72-3

120-46-7

14895-21-7

2768-42-5

93-91-4

5526-38-5

1989-33-9

8. Computed Properties

Molecular Weight：164.16g/mol
Molecular Formula：C₉H₈O₃
Compound Is Canonicalized：True
XLogP3-AA：164.047344113
Monoisotopic Mass：164.047344113
Complexity：180
Rotatable Bond Count：3
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：54.4
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：AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwCIAAAgCIAqDSCAACAAAkAAAIiAEAAMgIIDaIFRCAYQAkoAAIiYeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==