2-Chloro-4-fluorocinnamic acid

C9H6ClFO2CAS 133220-86-7200.59 g/mol

Open in Covalent MOL file
FClOOH
AlkeneAryl halideCarboxylic acid

Properties

Molecular formula
C9H6ClFO2
Molar mass
200.59 g/mol
Exact mass
200.0040 Da
logP
2.58Crippen 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 4 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
133220-86-7
SMILES
C1=CC(=C(C=C1F)Cl)/C=C/C(=O)O
InChIKey
RJCWBTRMWGOREZ-DUXPYHPUSA-N
InChI
InChI=1S/C9H6ClFO2/c10-8-5-7(11)3-1-6(8)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 2-Chloro-4-fluorocinnamic 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-(2,4-Dichlorophenyl)-2-propenoic acid1201-99-670 % similar trans-2,4-Dichlorocinnamic acid20595-45-370 % similar 2,4-Difluorocinnamic acid774-73-268 % similar 2,4-Difluorocinnamic acid94977-52-368 % similar 2-Chlorocinnamic acid3752-25-867 % similar 2-Bromo-4-fluorocinnamic acid289038-17-164 % similar trans-2,5-Difluorocinnamic acid112898-33-663 % similar 3-(2-Bromo-5-fluorophenyl)-2-propenoic acid202865-70-160 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloro-4-fluorocinnamic acid155814-22-5 3-(4-Chloro-2-fluorophenyl)-2-propenoic acid202982-65-8 (2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic acid312693-55-3 trans-2-Chloro-6-fluorocinnamic acid392-22-3

Elsewhere

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