Chloro(phenyl)acetic acid

HCID 98950CAS 4755-72-0

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)C(Cl)c1ccccc1
InChIKey: QKSGIGXOKHZCQZ-UHFFFAOYSA-N
Molecular formula: C8H7ClO2
Average molar mass: 170.59 g/mol
Monoisotopic mass: 170.01345714

Names & identifiers

Preferred name: Chloro(phenyl)acetic acid
IUPAC: 2-chloro-2-phenylacetic acid
English name: A-CHLOROPHENYLACETIC ACID
Molecular formula: C8H7ClO2
Molecular weight: 170.59

Names & synonyms

Chloro(phenyl)acetic acidEINECS 225-284-5NSC 152981NSC 175545RefChem:575741225-284-52-chloro-2-phenylacetic acid4755-72-0MFCD00037753[R,(-)]-Chlorophenylacetic acida-chlorophenylacetic acid43195-94-4

Show more names

AKOS 94160AKOS BBS-00004000α-Chlorophenylacetic acidα-Chlorobenzeneacetic acidBenzeneacetic acid, α-chloro-Benzeneacetic acid, α-chloro-2-chloro-2-phenyl-ethanoic acid

alpha-CHLOROPHENYLACETIC ACIDalpha-Chlorophenylacetic acid;Chlorophenylacetic acid|A-Chlorophenylacetic acidSCHEMBL6649002-chloro-2-phenyl-acetic acidSCHEMBL6960854DTXSID101023256alpha-chloro-alpha-phenylacetic acid

Database identifiers

CAS: 4755-72-0
PubChem CID: 98950
DTXSID: DTXSID101023256
EC Number: 225-284-5
Nikkaji: J262.435D

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 141

Physicochemical properties

Melting point: 60 · 60-61 °C(Solv: ligroine (8032-32-4))
Boiling point: 125 · 125-140 °C(Press: 3 Torr)
Density: 1.322 · 1.322±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.4 · 2.40±0.10(Predicted)
form: lumps
Appearance: White to off-white Solid
InChI: 1S/C8H7ClO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
InChIKey: QKSGIGXOKHZCQZ-UHFFFAOYSA-N
SMILES: OC(=O)C(Cl)c1ccccc1
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.