Basic information
- Standard SMILES
O=C(O)Cc1ccc(Cl)cc1- InChIKey
CDPKJZJVTHSESZ-UHFFFAOYSA-N- Molecular formula
- C8H7ClO2
- Average molar mass
- 170.59 g/mol
- Monoisotopic mass
- 170.01345714
Overview
4-chlorophenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid and a member of monochlorobenzenes. It is functionally related to an acetic acid. It is a conjugate acid of a 4-chlorophenylacetate.
Names & identifiers
- Preferred name
- (4-Chlorophenyl)acetic acid
- IUPAC
- 2-(4-chlorophenyl)acetic acid
- English name
- 4-Chlorophenylacetic acid
- Molecular formula
- C8H7ClO2
- Molecular weight
- 170.59
Names & synonyms
4-Chlorophenylacetic acid1878-66-62-(4-chlorophenyl)acetic acid(4-Chlorophenyl)acetic acidP-CHLOROPHENYLACETIC ACIDBenzeneacetic acid, 4-chloro-2-(p-Chlorophenyl)acetic acidDTXSID7062031CHEBI:30749RefChem:98605DTXCID8035926217-521-6
Show more names
PCPA4-ChlorophenylaceticNSC 14285ASISCHEM D133634-chloroacetate4-chlorobenzeneaRARECHEM AL BO 0132TIMTEC-BB SBB008374
4-Chlorobenzeneacetic acid(p-Chlorophenyl)acetic acidAcetic acid, (p-chlorophenyl)-MFCD00004344(4-chloro-phenyl)-acetic acid4chlorophenylacetic acidNSC-14285LLQ6PU28WR
Database identifiers
- CAS
1878-66-6- PubChem CID
- 15880
- DTXSID
DTXSID7062031- ChEBI
CHEBI:30749- UNII
- LLQ6PU28WR
- EC Number
- 217-521-6
- Nikkaji
- J7.798D
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP2.2
Physicochemical properties
- Melting point
- 102 · 102-105 °C(lit.)
- Boiling point
- 241.44 °C · 241.44°C (rough estimate)
- Density
- 1.2315 · 1.2315 (rough estimate)
- refractive index
- 1.566 · 1.5660 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 100 mg/mL, · ethanol: soluble100mg/mL, clear, faintly yellow
- pka
- 4.19 · 4.19(at 25℃)
- form
- Powder
- color
- White to cream
- PH
- 2.5 · 2.5-3 (100g/l, H2O, 20℃)suspension
- BRN
- 1072816 · 1072816
- InChI
- InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
- InChIKey
- CDPKJZJVTHSESZ-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=C(Cl)C=C1
- CAS DataBase Reference
- 1878 · 1878-66-6(CAS DataBase Reference)
- FDA UNII
- 6 PU28WR · LLQ6PU28WR
- NIST Chemistry Reference
- Acetic acid, p-chlorophenyl-(1878-66-6)
- EPA Substance Registry System
- p-Chlorophenylacetic acid (1878-66-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312+H332-H315-H319
- Precautionary statements
- 261 · P261-P264-P280-P302+P352+P312-P304+P340+P312-P305+P351+P338
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21-36/37/38
- Safety Statements
- 36 · 36/37-24/25-36-26
- WGK Germany
- 3 · 3
- RTECS
- 590000 · AG0590000
- F
- 13 · 13
- TSCA
- TSCA listed
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2
- Toxicity
- 50 · mouse,LD50,intraperitoneal,1350mg/kg (1350mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
Safety & regulation
GHS classification
GHS Classification
Warning
H312 (55.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 78 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, 4-chloro-
4-Chlorophenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (55.1%)
Safety data
- F
- 13
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AG0590000
- hs_code
- 29163900
- Toxicity
- mouse,LD50,intraperitoneal,1350mg/kg (1350mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
- risk_code
- 20/21-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36/37-24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H312+H332-H315-H319
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P261-P264-P280-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, 4-chloro-: ACTIVE
Applications
Uses4-Chlorophenylacetic Acid is a chlorinated phenyl acetic acid that is an antitumor differentiation inducer and may be an effective therapeutic agent in neuroblastoma therapy. 4-Chlorophenylacetic Acid shows plant growth-regulating activity.
Uses4-Chlorophenylacetic acid was used to study the mechanism of aerobic degradation of 1,1-dichloro-2,2-bis(4-chlorophenyl)ethane by Ralstonia eutropha A5.
General Description4-Chlorophenylacetic acid possess anticancer properties. It is a novel therapeutic agent which can be useful in prevention or treatment of estrogen-sensitive breast cancer. It acts as carbon and energy supplement and is degraded by Pseudomonas sp. strain CBS3.
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Additional notes
DefinitionChEBI: A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group.
Related reactions
294 records
Linked notes
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