3-Amino-2-butenenitrile

HCID 70699CAS 1118-61-2

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Basic information

Standard SMILES: CC(N)=CC#N
InChIKey: DELJOESCKJGFML-UHFFFAOYSA-N
Molecular formula: C4H6N2
Average molar mass: 82.1 g/mol
Monoisotopic mass: 82.05309819

Names & identifiers

Preferred name: 3-Amino-2-butenenitrile
IUPAC: 3-aminobut-2-enenitrile

Names & synonyms

3-Aminocrotononitrile1118-61-22-Butenenitrile, 3-amino-DTXSID30615083-Amino-2-butenenitrileRefChem:1067293DTXCID6033243214-266-2AI3-524473-aminobut-2-enenitrile3-Amino-but-2-enenitrile3-amino-2-butene nitrile

Show more names

SCHEMBL294654AKOS028108312DB-041015

Database identifiers

CAS: 1118-61-2
PubChem CID: 70699
DTXSID: DTXSID3061508
EC Number: 214-266-2

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 104

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitriles

Physical DescriptionSlightly yellow flakes; [MSDSonline]

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H300 (77.4%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P272, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryAn irritant; A lachrymator; High concentrations can cause serious injury to skin, eyes, mucous membranes, and upper respiratory tract; [MSDSonline] See NITRILES.

Hazard Classes and CategoriesAcute Tox. 2 (77.4%)