3-(3-Bromo-4-fluorophenyl)-2-propenoic acid

C₉H₆BrFO₂CAS 160434-49-1245.05 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₆BrFO₂
Molar mass: 245.05 g/mol
Exact mass: 243.9535 Da
logP: 2.69Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

160434-49-1

SMILES

O=C(O)C=Cc1ccc(F)c(Br)c1

InChIKey

ZNIGVADAKXOMQH-UHFFFAOYSA-N

InChI

InChI=1S/C9H6BrFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)

Weigh it out

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

Names and synonyms

2 names

2-Propenoic acid, 3-(3-bromo-4-fluorophenyl)-
3-Bromo-4-fluorocinnamic acid

Work with 3-(3-Bromo-4-fluorophenyl)-2-propenoic 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-3,4-Difluorocinnamic acid112897-97-972 % similar 3-Chloro-4-fluorocinnamic acid155814-22-565 % similar 3-(3,4,5-Trifluorophenyl)-2-propenoic acid152152-19-756 % similar (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-656 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-856 % similar p-Phenylenediacrylic acid16323-43-656 % similar 4-Bromocinnamic acid1200-07-355 % similar trans-4-Fluorocinnamic acid14290-86-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(4-Bromo-2-fluorophenyl)-2-propenoic acid149947-19-3 3-(2-Bromo-5-fluorophenyl)-2-propenoic acid202865-70-1 3-(5-Bromo-2-fluorophenyl)-2-propenoic acid202865-71-2 2-Bromo-4-fluorocinnamic acid289038-17-1

Elsewhere

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