chempirical

2-Bromocinnamic acid

C9H7BrO2CAS 7345-79-1227.06 g/mol

Open in Covalent MOL file
OOHBr
AlkeneAryl halideCarboxylic acid

Properties

Molecular formula
C9H7BrO2
Molar mass
227.06 g/mol
Exact mass
225.9629 Da
logP
2.55Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
7345-79-1
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)O)Br
InChIKey
OMHDOOAFLCMRFX-AATRIKPKSA-N
InChI
InChI=1S/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+

Weigh it out

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Work with 2-Bromocinnamic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-(2-Bromophenyl)-2-propenoic acid7499-56-1Stereo not defined

Similar compounds

3-(2-Bromo-5-fluorophenyl)-2-propenoic acid202865-70-164 % similar 2-Bromo-4-fluorocinnamic acid289038-17-164 % similar 2-Formylcinnamic acid130036-17-864 % similar o-Coumaric acid583-17-564 % similar O-Coumaric acid614-60-864 % similar 2-Methylcinnamic acid2373-76-462 % similar 2-Chlorocinnamic acid3752-25-862 % similar 3-(2-Fluorophenyl)-2-propenoic acid451-69-462 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Bromocinnamic acid1200-07-3 m-Bromocinnamic acid14473-91-7 7-Bromo-4-chromanone18442-22-3 3-(3-Bromophenyl)-2-propenoic acid32862-97-8 6-Bromo-2,3-dihydro-4H-chromen-4-one49660-57-3

Elsewhere

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