3-(2-Chlorophenyl)acrylic acid

HCID 19567

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Basic information

CAS: 3752-25-8
Standard SMILES: O=C(O)C=Cc1ccccc1Cl
InChIKey: KJRRTHHNKJBVBO-UHFFFAOYSA-N
Molecular formula: C9H7ClO2
Average molar mass: 182.6 g/mol
Monoisotopic mass: 182.01345714

Overview

See also: 2-Chlorocinnamic acid (annotation moved to).

Names & identifiers

Preferred name: 3-(2-Chlorophenyl)acrylic acid
IUPAC: 3-(2-chlorophenyl)prop-2-enoic acid
English name: 2-Chlorocinnamic acid
Molecular formula: C9H7ClO2
Molecular weight: 182.6

Names & synonyms

3-(2-chlorophenyl)acrylic acidMFCD000043723-(2-chlorophenyl)prop-2-enoic acid3-(2-chloro-phenyl)-acrylic acid2-chloro-cinnamic acidNCIOpen2_001688SCHEMBL322878orb1680100SCHEMBL1510053SCHEMBL29393232AAA93958STR03476

Show more names

(E)-3-(2-Chlorophenyl)acrylic acidAKOS BBB/195AKOS B004073AKOS BBS-00006452ChlorocinnamicacidRARECHEM BK HC T3192-Chlorocinnamicacio-chloro-cinnamicaci2-CLOROCINNAMIC ACIDO-CHLOROCINNAMIC ACID

AKOS025243241SY003739DB-0491253-(2-Chlorophenyl)propenoic acid;o-Chlorocinnamic acid

Database identifiers

CAS: 3752-25-8
PubChem CID: 19567
DTXSID: DTXSID001035212

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 189

Physicochemical properties

Melting point: 208 · 208-210 °C(lit.)
Boiling point: 260.71 °C · 260.71°C (rough estimate)
Density: 1.2377 · 1.2377 (rough estimate)
refractive index: 1.5426 · 1.5426 (estimate)
storage temp.: Room temperature.
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
Water Solubility: Insoluble in water
form: powder to crystal
pka: 4.23 · 4.23(at 25℃)
color: White to Almost white
BRN: 1365198 · 1365198
InChI: InChI=1S/C9H7ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)
InChIKey: KJRRTHHNKJBVBO-AATRIKPKSA-N
SMILES: C(O)(=O)C=CC1=CC=CC=C1Cl
CAS DataBase Reference: 3752 · 3752-25-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 5 X82W7YR · LT5X82W7YR
NIST Chemistry Reference: 2 · 2-Chlorocinnamic acid(3752-25-8)
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H301-H335
Precautionary statements: 264 · P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 36 · 36-26-36/37
WGK Germany: 3 · 3
RTECS: 8450000 · GD8450000
Hazard Note: Irritant
HS Code: 29124990 · 29124990

Safety & regulation

Safety data

wgk: 3
rtecs: GD8450000
hs_code: 29124990
risk_code: 20/21/22-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36-26-36/37
Hazard statements: H302-H315-H319-H301-H335
Precautionary statements: P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P280a-P301+P310a-P305+P351+P338-P405-P501a