chempirical

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

C9H6Cl2O2CAS 20595-47-5217.05 g/mol

Open in Covalent MOL file
ClOOHCl
AlkeneAryl halideCarboxylic acid

Properties

Molecular formula
C9H6Cl2O2
Molar mass
217.05 g/mol
Exact mass
215.9745 Da
logP
3.09Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
20595-47-5
SMILES
C1=CC(=C(C=C1Cl)/C=C/C(=O)O)Cl
InChIKey
LYYBVUOVYNSRSE-DAFODLJHSA-N
InChI
InChI=1S/C9H6Cl2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+

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Names and synonyms

1 names
  • 2,5-Dichlorocinnamic acid

Work with (2E)-3-(2,5-Dichlorophenyl)prop-2-enoic 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

2-Chlorocinnamic acid3752-25-869 % similar 3-(4-Chloro-2-fluorophenyl)-2-propenoic acid202982-65-864 % similar (2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic acid312693-55-364 % similar 2-Chloro-5-nitrocinnamic acid36015-19-760 % similar 4-Chlorocinnamic acid1615-02-758 % similar (2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-658 % similar 3-(3-Chlorophenyl)-2-propenoic acid1866-38-258 % similar 2-Chloro-4-fluorocinnamic acid133220-86-757 % similar

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

Same formula

3-(2,4-Dichlorophenyl)-2-propenoic acid1201-99-6 3,4-Dichlorocinnamic acid1202-39-7 trans-2,4-Dichlorocinnamic acid20595-45-3 3-(2,6-Dichlorophenyl)-2-propenoic acid5345-89-1

Elsewhere

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