Isobutyronitrile
Properties
- Molecular formula
- C4H7N
- Molar mass
- 69.11 g/mol
- Exact mass
- 69.0578 Da
- Density
- 0.7704 g/mL (at 20 °C)
- Melting point
- −71.5 °C
- Boiling point
- 103.9 °C
- Flash point
- 8 °C (closed cup)
- Water solubility
- soluble
- logP
- 1.17Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H225 Highly Flammable liquid and vapor87.1% of notifiers
- H300 Fatal if swallowed47.1% of notifiers
- H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled49.5% of notifiers
- H301 Toxic if swallowed52.9% of notifiers
- H311 Toxic in contact with skin88.1% of notifiers
- H315 Causes skin irritation25.2% of notifiers
- H319 Causes serious eye irritation21% of notifiers
- H330 Fatal if inhaled15.2% of notifiers
- H331 Toxic if inhaled64.8% of notifiers
- H335 May cause respiratory irritation20.5% of notifiers
Aggregated from 210 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
78-82-0SMILES
CC(C)C#NInChIKey
LRDFRRGEGBBSRN-UHFFFAOYSA-NInChI
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
12 names
- Propanenitrile, 2-methyl-
- 2-Methylpropanenitrile
- Isopropyl cyanide
- 2-Methylpropionitrile
- 2-Cyanopropane
- Isopropyl nitrile
- 1-Cyano-1-methylethane
- Dimethylacetonitrile
- α-Methylpropanenitrile
- α-Methylpropionitrile
- Isobutanenitrile
- NSC 60536
Reactions
Work with Isobutyronitrile
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
2-Chloropropionitrile1617-17-042 % similar
Lactonitrile78-97-742 % similar
2-Methylglutaronitrile4553-62-239 % similar
Isovaleronitrile625-28-535 % similar
2-Phenylpropionitrile1823-91-233 % similar
Dichloroacetonitrile3018-12-033 % similar
Cyclopropyl cyanide5500-21-033 % similar
3-Methyl-1-butyne598-23-233 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds