2-Chlorocinnamic acid

HCID 700642

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Basic information

CAS: 3752-25-8
Standard SMILES: O=C(O)/C=C/c1ccccc1Cl
InChIKey: KJRRTHHNKJBVBO-AATRIKPKSA-N
Molecular formula: C9H7ClO2
Average molar mass: 182.6 g/mol
Monoisotopic mass: 182.0134572

Names & identifiers

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

Names & synonyms

2-Chlorocinnamic acid3752-25-8o-Chlorocinnamic acidCINNAMIC ACID, o-CHLORO-2-Propenoic acid, 3-(2-chlorophenyl)-3-(2-Chlorophenyl)-2-propenoic acidNSC-4792NSC-52173trans-2-chlorocinnamic acidLT5X82W7YRDTXSID001035212RefChem:470401

Show more names

Einecs 213-363-7(E)-o-chlorocinnamic acid2-Chloro-trans-cinnamic acid2-Propenoic acid, 3-(2-chlorophenyl)-, (2E)-

DTXCID101519841223-154-2(E)-3-(2-Chlorophenyl)acrylic acid939-58-2(E)-3-(2-chlorophenyl)prop-2-enoic acid3-(2-chlorophenyl)acrylic acid(2E)-3-(2-Chlorophenyl)-2-propenoic acid(2E)-3-(2-chlorophenyl)prop-2-enoic acid

Database identifiers

CAS: 3752-25-8、4513-41-1、939-58-2
PubChem CID: 700642
DTXSID: DTXSID301035497
UNII: LT5X82W7YR
EC Number: 213-363-7、223-154-2
Nikkaji: J135.661E、J75.237A

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: 212 °C · 212°C
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.: Store at room temperature
pka: 4.29 · 4.29±0.10(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 939 · 939-58-2
FDA UNII: 5 X82W7YR · LT5X82W7YR
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (83%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (17%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationChemical: 2-Propenoic acid, 3-(2-chlorophenyl)-

Hazard Classes and Categories · 2 items

Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (83%)；Eye Irrit. 2 (17%)；STOT SE 3 (97.9%)

Acute Tox. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Regulatory information

Regulatory InformationChemical: 2-Propenoic acid, 3-(2-chlorophenyl)-

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319
Precautionary statements: P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501