CAS 45515-45-5 1-Methyl-1H-imidazole-2-carbonitrile (HCID 10953443)

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Basic information

CAS: 45515-45-5
Standard SMILES: Cn1ccnc1C#N
InChIKey: VUHMRVLSRIYKKU-UHFFFAOYSA-N
Molecular formula: C5H5N3
Average molar mass: 107.11 g/mol
Monoisotopic mass: 107.04834716

Names & identifiers

Preferred name: 1-Methyl-1H-imidazole-2-carbonitrile
IUPAC: 1-methylimidazole-2-carbonitrile
English name: 1-METHYL-1H-IMIDAZOLE-2-CARBONITRILE
Molecular formula: C5H5N3
Molecular weight: 107.11

Names & synonyms

1-Methyl-1H-imidazole-2-carbonitrile45515-45-5DTXSID20449472RefChem:76203DTXCID50400293869-631-4VRBIIAGKRWHJQE-UHFFFAOYSA-N1-Methyl-2-cyanoimidazole1-methylimidazole-2-carbonitrileMFCD082368461H-IMIDAZOLE-2-CARBONITRILE, 1-METHYL-SCHEMBL1818455

Show more names

1-methyl-2-imidazolecarbonitrileMethyl-1H-iMidazole-2-carbonitrile1-Methyl-1H-imidazol-2-carbonitrile1-methyl-1H-imidazole-2-carbonitrile(SALTDATA: FREE)

SCHEMBL1819666SCHEMBL1995889VUHMRVLSRIYKKU-UHFFFAOYSA-N1-Methyl-2-imidazole carbonitrileAKOS006282956PB34281AS-62650SY034553

Database identifiers

CAS: 45515-45-5
PubChem CID: 10953443
DTXSID: DTXSID20449472
EC Number: 869-631-4
Nikkaji: J929.314K

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 123

Physicochemical properties

Boiling point: 65 · 65-70℃ (0.4 Torr)
Density: 1.12 · 1.12±0.1 g/cm3 (20 ºC 760 Torr)
Flash point: 96.2 · 96.2±22.6℃
storage temp.: 2 · 2-8°C
pka: 2.38 · 2.38±0.25(Predicted)
Appearance: Light yellow to light brown Solid-Liquid Mixture
CAS DataBase Reference: 45515 · 45515-45-5
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.