chempirical

4-Chlorocinnamaldehyde

C9H7ClOCAS 49678-02-6166.60 g/mol

Open in Covalent MOL file
OCl
AldehydeAlkeneAryl halide

Properties

Molecular formula
C9H7ClO
Molar mass
166.60 g/mol
Exact mass
166.0185 Da
logP
2.55Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 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
49678-02-6
SMILES
C1=CC(=CC=C1/C=C/C=O)Cl
InChIKey
HONRSHHPFBMLBT-OWOJBTEDSA-N
InChI
InChI=1S/C9H7ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H/b2-1+

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Names and synonyms

1 names
  • 3-(4-Chlorophenyl)prop-2-enal

Work with 4-Chlorocinnamaldehyde

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

Cinnamaldehyde104-55-258 % similar Cinnamaldehyde14371-10-958 % similar 3-(4-Fluorophenyl)-2-propenal24654-55-557 % similar 4-(Dimethylamino)cinnamaldehyde6203-18-557 % similar 4-Chlorobenzaldehyde104-88-154 % similar 4-Nitrocinnamaldehyde1734-79-848 % similar 4-Nitrocinnamaldehyde49678-08-248 % similar 4,4'-Dichlorochalcone19672-59-447 % similar

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

Same formula

Cinnamoyl chloride102-92-1 6-Chloro-1-indanone14548-38-0 4-Chloroindan-1-one15115-59-0 7-Chloro-2,3-dihydro-1H-inden-1-one34911-25-6 3-(4-Chloro-phenyl)-prop-2-yn-1-ol37614-57-6 5-Chloro-1-indanone42348-86-7 (2E)-3-(3-Chlorophenyl)-2-propenal56578-37-1

Elsewhere

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