chempirical

3-(3-Bromophenyl)propionic acid

C9H9BrO2CAS 42287-90-1229.07 g/mol

Open in Covalent MOL file
OHOBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H9BrO2
Molar mass
229.07 g/mol
Exact mass
227.9786 Da
Melting point
74 °C
logP
2.47Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
42287-90-1
SMILES
O=C(O)CCc1cccc(Br)c1
InChIKey
DWKWMFSWLCIMKI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)

Weigh it out

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

Names and synonyms

4 names
  • Benzenepropanoic acid, 3-bromo-
  • 3-Bromobenzenepropanoic acid
  • m-Bromohydrocinnamic acid
  • 3-(3-Bromophenyl)propanoic acid

Work with 3-(3-Bromophenyl)propionic 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-Bromophenylacetic acid1878-67-771 % similar 3-(4-Bromophenyl)propionic acid1643-30-767 % similar 3-(3-Aminophenyl)propionic acid1664-54-664 % similar 3-(3-Chlorophenyl)propanoic acid21640-48-264 % similar 3-(3-Fluorophenyl)propionic acid458-45-764 % similar 3-(3′-Hydroxyphenyl)propionic acid621-54-564 % similar 1,4-Benzenedipropanoic acid4251-21-258 % similar 3-(3-Trifluoromethylphenyl)propanoic acid585-50-257 % similar

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

Same formula

Methyl 3-bromo-4-methylbenzoate104901-43-1 2-(4-Bromophenyl)-1,3-dioxolane10602-01-4 Methyl 3-(bromomethyl)benzoate1129-28-8 Methyl 2-bromo-3-methylbenzoate131001-86-0 4-(Bromomethyl)phenylacetic acid13737-36-5 Methyl 4-bromo-3-methylbenzoate148547-19-7 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(2-Bromophenyl)propionic acid15115-58-9

Elsewhere

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