2,3-Dimethoxycinnamic acid

HCID 99525

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Basic information

CAS: 7461-60-1
Standard SMILES: COc1cccc(C=CC(=O)O)c1OC
InChIKey: QAXPUWGAGVERSJ-UHFFFAOYSA-N
Molecular formula: C11H12O4
Average molar mass: 208.21 g/mol
Monoisotopic mass: 208.07355886

Names & identifiers

Preferred name: 2,3-Dimethoxycinnamic acid
IUPAC: 3-(2,3-dimethoxyphenyl)prop-2-enoic acid
English name: 2,3-Dimethoxycinnamic acid
Molecular formula: C11H12O4
Molecular weight: 208.21

Names & synonyms

2,3-Dimethoxycinnamic acid3-(2,3-dimethoxyphenyl)prop-2-enoic acid(2E)-3-(2,3-dimethoxyphenyl)acrylic acid2,3dimethoxycinnamic acid2,3-dimethoxycinnannic acid2, 3-dimethoxycinnamic acidSCHEMBL1056670QAXPUWGAGVERSJ-UHFFFAOYSA-NDTXSID101373172AKOS025243571DB-019771NS00047440

Show more names

RARECHEM BK HC T254LABOTEST-BB LT004529563-DiMethoxycinnaMic acidDIMETHOXYCINNAMIC-2,3 ACID2,3-Dimethoxycinnamic acid, 98+%2,3-Dimethoxybenzeneacrylic acid3-(2,3-DIMETHOXYPHENYL)ACRYLIC ACID3-(2,3-Dimethoxyphenyl)propenoic acid3-(2,3-Dimethoxyphenyl)-2-propenoic acid

Database identifiers

CAS: 7461-60-1
PubChem CID: 99525
DTXSID: DTXSID101373172

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 237

Physicochemical properties

Melting point: 182 · 182-184 °C(lit.)
CAS DataBase Reference: 7461 · 7461-60-1(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2,3-Dimethoxycinnamic acid(7461-60-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT

Safety & regulation

Safety data

wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
hazard_class: IRRITANT
Hazard statements: H302-H317
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501