3-(2,4-Dimethoxyphenyl)prop-2-enoic acid

HCID 85636CAS 6972-61-8

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Basic information

Standard SMILES: COc1ccc(C=CC(=O)O)c(OC)c1
InChIKey: YIKHDPHTFYWYJV-UHFFFAOYSA-N
Molecular formula: C11H12O4
Average molar mass: 208.21 g/mol
Monoisotopic mass: 208.07355886

Names & identifiers

Preferred name: 3-(2,4-Dimethoxyphenyl)prop-2-enoic acid
IUPAC: 3-(2,4-dimethoxyphenyl)prop-2-enoic acid
English name: 2,4-Dimethoxycinnamic acid
Molecular formula: C11H12O4
Molecular weight: 208.21

Names & synonyms

trans2,4-dimethoxycinnamic acid3-(2,4-dimethoxyphenyl)prop-2-enoic acid(2e)-3-(2,4-dimethoxyphenyl)acrylic acidSCHEMBL79457SCHEMBL29449851YIKHDPHTFYWYJV-UHFFFAOYSA-NAKOS0172783273-(2,4-dimethoxyphenyl)-2-propenoicacidDB-019968NS00043787AURORA 11294Einecs 230-208-9

Show more names

AKOS BBS-00006454RARECHEM BK HW 0035OTAVA-BB BB7015052308DimethoxycinnamicacidLABOTEST-BB LT002331662,4-Dimethoxycinnamic acid2,4-DimethoxycinnamicAcid>TRANS-2,4-DIMETHOXYCINNAMIC ACID

Database identifiers

CAS: 6972-61-8
PubChem CID: 85636
DTXSID: DTXSID501311291

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: 192 · 192-194 °C(lit.)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Orange to Green
CAS DataBase Reference: 6972 · 6972-61-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
RTECS: 3334500 · UD3334500
HS Code: 2918.99 · 2918.99.4700

Safety & regulation

Safety data

wgk: 3
rtecs: UD3334500
hs_code: 2918.99.4700
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313