trans-2,5-Difluorocinnamic acid

C₉H₆F₂O₂CAS 112898-33-6184.14 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

Hazards

Warning

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

Aggregated from 45 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

112898-33-6

SMILES

C1=CC(=C(C=C1F)/C=C/C(=O)O)F

InChIKey

XAWHCSKPALFWBI-DAFODLJHSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

(2E)-3-(2,5-Difluorophenyl)prop-2-enoic acid

Work with trans-2,5-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-(5-Bromo-2-fluorophenyl)-2-propenoic acid202865-71-270 % similar 2,4,5-Trifluorocinnamic acid247170-17-868 % similar 3-(2-Bromo-5-fluorophenyl)-2-propenoic acid202865-70-168 % similar 3-(2,3,5-Trifluorophenyl)-2-propenoic acid237761-79-468 % similar 2-Fluoro-5-(trifluoromethyl)cinnamic acid247113-91-367 % similar 3-(2-Fluorophenyl)-2-propenoic acid451-69-466 % similar 2-Chloro-4-fluorocinnamic acid133220-86-763 % similar 2-Bromo-4-fluorocinnamic acid289038-17-163 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

trans-2,6-Difluorocinnamic acid102082-89-3 trans-3,4-Difluorocinnamic acid112897-97-9 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

PubChem CAS Common Chemistry NIST WebBook