trans-3,4-Difluorocinnamic acid

C₉H₆F₂O₂CAS 112897-97-9184.14 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₆F₂O₂
Molar mass: 184.14 g/mol
Exact mass: 184.0336 Da
logP: 2.06Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

112897-97-9

SMILES

C1=CC(=C(C=C1/C=C/C(=O)O)F)F

InChIKey

HXBOHZQZTWAEHJ-DUXPYHPUSA-N

InChI

InChI=1S/C9H6F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

Weigh it out

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

Work with trans-3,4-Difluorocinnamic 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-(3-Bromo-4-fluorophenyl)-2-propenoic acid160434-49-172 % similar 3-(3,4,5-Trifluorophenyl)-2-propenoic acid152152-19-768 % similar (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-668 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-868 % similar trans-4-Fluorocinnamic acid14290-86-967 % similar 3-(4-Fluorophenyl)-2-propenoic acid459-32-567 % similar P-Phenylenediacrylic acid16323-43-663 % similar Caffeic acid331-39-558 % similar

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

Same formula

trans-2,6-Difluorocinnamic acid102082-89-3 trans-2,5-Difluorocinnamic acid112898-33-6 3,5-Difluorocinnamic acid147700-58-1 3-(2,3-Difluorophenyl)-2-propenoic acid207981-48-4

Elsewhere

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