tert-Butyl isocyanide

C₅H₉NCAS 7188-38-783.13 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₉N
Molar mass: 83.13 g/mol
Exact mass: 83.0735 Da
Melting point: 148–150 °C
logP: 1.70Crippen estimate
Polar surface area: 4.4 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers
H330 Fatal if inhaled89.4% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P271, P280, P284, P303+P361+P353, P304+P340, P316, P320, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

7188-38-7

SMILES

[C-]#[N+]C(C)(C)C

InChIKey

FAGLEPBREOXSAC-UHFFFAOYSA-N

InChI

InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

Propane, 2-isocyano-2-methyl-
2-Isocyano-2-methylpropane
tert-Butylisonitrile
1,1-Dimethylethyl isocyanide
t-Butylisocyanide
t-Butylisonitrile
1-tert-Butylisonitrile

Reactions

Phase-transfer hofmann carbylamine reaction: tert-butyl isocyanide (Propane, 2-isocyano-2-methyl-)product

Work with tert-Butyl isocyanide

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-Isocyano-2,4,4-trimethylpentane14542-93-936 % similar

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

Same formula

Pentanenitrile110-59-8 Butyl isocyanide2769-64-4 1,1-Dimethylpropargylamine2978-58-7 Isovaleronitrile625-28-5 Pivalonitrile630-18-2 1,2,3,6-Tetrahydropyridine694-05-3 N,N-Dimethylpropargylamine7223-38-3 2-Methyl-1-pyrroline872-32-2

Elsewhere

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