2-Bromo-4,5-methylenedioxycinnamic acid

C₁₀H₇BrO₄CAS 27452-00-2271.07 g/mol

Open in Covalent MOL file

Acetal Alkene Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₁₀H₇BrO₄
Molar mass: 271.07 g/mol
Exact mass: 269.9528 Da
logP: 2.28Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
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

27452-00-2

SMILES

C1OC2=C(O1)C=C(C(=C2)/C=C/C(=O)O)Br

InChIKey

FIFYPFARGVBVGX-OWOJBTEDSA-N

InChI

InChI=1S/C10H7BrO4/c11-7-4-9-8(14-5-15-9)3-6(7)1-2-10(12)13/h1-4H,5H2,(H,12,13)/b2-1+

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Names and synonyms

1 names

(2E)-3-(6-Bromo-1,3-benzodioxol-5-yl)-2-propenoic acid

Work with 2-Bromo-4,5-methylenedioxycinnamic 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

Similar compounds

3,4-Methylenedioxy-6-nitrocinnamic acid6315-90-859 % similar 3′,4′-Methylenedioxycinnamic acid2373-80-057 % similar 6-Bromo-1,3-benzodioxole-5-carboxaldehyde15930-53-754 % similar 3-(2-Bromo-5-fluorophenyl)-2-propenoic acid202865-70-153 % similar 2-Bromo-4-fluorocinnamic acid289038-17-153 % similar 2-Bromocinnamic acid7345-79-153 % similar 3-(2-Bromophenyl)-2-propenoic acid7499-56-153 % similar 3-(2,4,5-Trimethoxyphenyl)-2-propenoic acid24160-53-049 % similar

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

Elsewhere

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