Allyl cyanide
Properties
- Molecular formula
- C4H5N
- Molar mass
- 67.09 g/mol
- Exact mass
- 67.0422 Da
- Density
- 0.8341 g/mL (at 20 °C)
- Melting point
- −87 °C
- Boiling point
- 119 °C
- logP
- 1.09Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Hazards
Danger
- H226 Flammable liquid and vapor49.5% of notifiers
- H301 Toxic if swallowed100% of notifiers
- H312 Harmful in contact with skin99.1% of notifiers
- H315 Causes skin irritation39.4% of notifiers
- H318 Causes serious eye damage55% of notifiers
- H319 Causes serious eye irritation45% of notifiers
- H331 Toxic if inhaled89% of notifiers
- H360 May damage fertility or the unborn child55% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure55% of notifiers
Aggregated from 109 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
109-75-1SMILES
C=CCC#NInChIKey
SJNALLRHIVGIBI-UHFFFAOYSA-NInChI
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- 3-Butenenitrile
- β-Butenonitrile
- Vinylacetonitrile
- 1-Butene-3-nitrile
- 3-Butenylnitrile
- 3-Butenonitrile
- 3-Cyanopropene
- 1-Propene-3-nitrile
- 3-Cyano-1-propene
- 2-Propenyl cyanide
- NSC 2583
Reactions
Work with Allyl cyanide
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
Similar compounds
3-Hexenedinitrile1119-85-350 % similar
5-Hexenenitrile5048-19-150 % similar
1,5-Hexadiene592-42-741 % similar
N,N-Di-2-propen-1-ylcyanamide538-08-938 % similar
1,6-Heptadiene3070-53-937 % similar
1,7-Octadiene3710-30-337 % similar
2-Propen-1-yl 2-cyanoacetate13361-32-537 % similar
1,9-Decadiene1647-16-135 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds