chempirical

4-Bromocrotonic acid

C4H5BrO2CAS 13991-36-1164.99 g/mol

Open in Covalent MOL file
OOHBr
AlkeneAlkyl halideCarboxylic acid

Properties

Molecular formula
C4H5BrO2
Molar mass
164.99 g/mol
Exact mass
163.9473 Da
logP
1.02Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
13991-36-1
SMILES
C(/C=C/C(=O)O)Br
InChIKey
DOTGZROJTAUYFQ-OWOJBTEDSA-N
InChI
InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Bromocrotonic 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

trans-2-Pentenoic acid13991-37-254 % similar Maleic acid110-16-752 % similar Fumaric acid110-17-852 % similar Poly(maleic acid)26099-09-252 % similar Glutaconic acid1724-02-352 % similar 2-Hexenoic acid1191-04-450 % similar trans-2-Hexenoic acid13419-69-750 % similar Methyl 4-bromo-2-butenoate1117-71-148 % similar

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

Same formula

2-Bromo-4-butyrolactone5061-21-2 2-(Bromomethyl)acrylic acid72707-66-5

Elsewhere

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