trans-3,4-Difluorocinnamic acid

C9H6F2O2CAS 112897-97-9184.14 g/mol

Open in Covalent MOL file
OOHFF
AlkeneAryl halideCarboxylic 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 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 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
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-Chloro-4-fluorocinnamic acid155814-22-572 % similar 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

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 2,4-Difluorocinnamic acid774-73-2 3,5-Difluorocinnamic acid84315-23-1 5,7-Difluorochroman-4-one844648-22-2 2,4-Difluorocinnamic acid94977-52-3

Elsewhere

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