3-(2-Bromophenyl)prop-2-enoic acid

HCID 101346

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Basic information

CAS: 7499-56-1
Standard SMILES: O=C(O)C=Cc1ccccc1Br
InChIKey: OMHDOOAFLCMRFX-UHFFFAOYSA-N
Molecular formula: C9H7BrO2
Average molar mass: 227.05 g/mol
Monoisotopic mass: 225.96294156

Names & identifiers

Preferred name: 3-(2-Bromophenyl)prop-2-enoic acid
IUPAC: 3-(2-bromophenyl)prop-2-enoic acid
English name: 2-Bromocinnamic acid
Molecular formula: C9H7BrO2
Molecular weight: 227.05

Names & synonyms

3-(2-bromophenyl)prop-2-enoic acid3-(2-Bromophenyl)-2-propenoic acidSCHEMBL1049718SCHEMBL5503908OMHDOOAFLCMRFX-UHFFFAOYSA-NDTXSID501295766AKOS025243570DB-074930DB-217100o-Bromocinnamic acidNsc407679RARECHEM BK HC T304

Show more names

2-BrorocinnaMic acid2-Bromocinnamic acidBROMOCINNAMIC ACID,2-Cinnamic acid, o-bromo-2-Bromocinnamic acid, 98+%TRANS-2-BROMOCINNAMIC ACID3-(2-Bromophenyl)acrylic acid

Database identifiers

CAS: 7499-56-1
PubChem CID: 101346
DTXSID: DTXSID501295766

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: 217 · 217-219°C
Boiling point: 340 · 340.0±17.0 °C(Predicted)
Density: 1.607 · 1.607±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in DMSO
form: Solid
pka: 4.29 · 4.29±0.10(Predicted)
color: Tan
CAS DataBase Reference: 7499 · 7499-56-1(CAS DataBase Reference)
NIST Chemistry Reference: -3 · (E)-3-(2-Bromophenyl)propenoic acid(7499-56-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39