Cinnamonitrile

C9H7NCAS 1885-38-7129.16 g/mol

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N
AlkeneNitrile

Properties

Molecular formula
C9H7N
Molar mass
129.16 g/mol
Exact mass
129.0578 Da
Density
1.0374 g/mL (at 15.2 °C)
Melting point
22 °C
Boiling point
263.8 °C
logP
2.22Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1
Double bonds
EE/Z, in SMILES order

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 1,608 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P316, P302+P352, P317, P321, P330, P333+P317, P362+P364, P405, P501

Identifiers

CAS number
1885-38-7
SMILES
N#C/C=C/c1ccccc1
InChIKey
ZWKNLRXFUTWSOY-QPJJXVBHSA-N
InChI
InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+

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Names and synonyms

16 names · show all
  • 2-Propenenitrile, 3-phenyl-, (2E)-
  • Cinnamonitrile, (E)-
  • 2-Propenenitrile, 3-phenyl-, (E)-
  • (2E)-3-Phenyl-2-propenenitrile
  • trans-β-Phenylacrylonitrile
  • trans-Cinnamonitrile
  • trans-3-Phenylpropenonitrile
  • (E)-Cinnamonitrile
  • (E)-3-Phenylacrylonitrile
  • (E)-3-Phenylpropenenitrile
  • trans-3-Phenyl-2-propenenitrile
  • (2E)-3-Phenylprop-2-enenitrile
  • NSC 77496
  • 3-trans-Phenyl-acrylonitrile
  • (E)-Cinnamyl nitrile
  • Cinnamalva

Reactions

Work with Cinnamonitrile

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cinnamonitrile4360-47-8Stereo not defined

Similar compounds

4-Fluorocinnamonitrile24654-48-662 % similar 4-Methoxycinnamonitrile28446-68-655 % similar (E)-Stilbene103-30-055 % similar (Z)-Stilbene645-49-855 % similar 1,6-Diphenyl-1,3,5-hexatriene1720-32-750 % similar Trans,trans-1,4-diphenyl-1,3-butadiene538-81-850 % similar 1,4-Diphenyl-1,3-butadiene886-65-750 % similar β-Methylstyrene637-50-346 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isoquinoline119-65-3 Quinoline91-22-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia