3,4-Difluorohydrocinnamic acid

C9H8F2O2CAS 161712-75-0186.16 g/mol

Open in Covalent MOL file
OOHFF
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H8F2O2
Molar mass
186.16 g/mol
Exact mass
186.0492 Da
logP
1.98Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 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
161712-75-0
SMILES
C1=CC(=C(C=C1CCC(=O)O)F)F
InChIKey
UOZIYCHJMUNLIG-UHFFFAOYSA-N
InChI
InChI=1S/C9H8F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)

Weigh it out

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

Work with 3,4-Difluorohydrocinnamic 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

(3,4-Difluorophenyl)acetic acid658-93-572 % similar 1,4-Benzenedipropanoic acid4251-21-266 % similar 3-(4-Fluorophenyl)propionic acid459-31-464 % similar 3-(3-Fluorophenyl)propionic acid458-45-761 % similar Dihydrocaffeic acid1078-61-158 % similar 3-(3,4-Dichlorophenyl)propionic acid25173-68-657 % similar 3-(3,4-Dimethoxyphenyl)propionic acid2107-70-256 % similar Phloretic acid501-97-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2,4-difluorobenzoate108928-00-3 Ethyl 3,4-difluorobenzoate144267-96-9 1-(3,5-Difluoro-4-hydroxyphenyl)propan-1-one178374-78-2 1-[4-(Difluoromethoxy)phenyl]ethanone83882-67-1 3-(3,5-Difluorophenyl)propionic acid84315-24-2

Elsewhere

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