CAS 32862-97-8|CAS 14473-91-7|3-(3-bromophenyl)prop-2-enoic acid|3-(3-Bromophenyl)prop-2-enoic acid|3-Bromocinnamic acid 97%|3-(3-bromophenyl)prop-2-enoic acid|3-(3-Bromophenyl)acrylic acid|(2E)-3-(...

General Information

Structure

Molecular Formula

C₉H₇BrO₂

Molecular Mass

227.05468

Exact Mass

225.96294146

Charge

InChI

InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+

InChIKey

YEMUSDCFQUBPAL-SNAWJCMRSA-N

Canonic Smiles

OC(=O)/C=C/c1cccc(c1)Br

Isomeric Smiles

C(=O)(/C=C/c1cc(Br)ccc1)O

Calculated Properties

JChem

Acid pKa

3.444157

H Acceptors

H Donor

LogD (pH = 5.5)

0.85954726

LogD (pH = 7.4)

-0.48648497

Log P

2.9048388

Molar Refractivity

50.6827

Polarizability

19.036312

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

3-(3-bromophenyl)prop-2-enoic acid M-bromocinnamic acid

Synonyms

3-(3-Bromophenyl)prop-2-enoic acid3-Bromocinnamic acid 97%3-(3-Bromophenyl)acrylic acid(2E)-3-(3-Bromophenyl)acrylic acid3-Bromocinnamic acid, predominantly trans3-溴肉桂酸，主要为反式反式-3-溴肉桂酸trans-3-Bromocinnamic acidm-BROMO CINNAMIC ACID3-(3-Bromophenyl)acrylic acid

IUPAC name

3-(3-bromophenyl)prop-2-enoic acid (2E)-3-(3-bromophenyl)prop-2-enoic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

EC Number