2-(1H-imidazol-4-yl)acetonitrile

• ChemBase ID: 297110
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: c1c(nc[nH]1)CC#N
• Canonical SMILES: C(c1c[nH]cn1)C#N
• InChI: InChI=1S/C5H5N3/c6-2-1-5-3-7-4-8-5/h3-4H,1H2,(H,7,8)
• InChIKey: DQZBHUXBFNBJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(1H-imidazol-4-yl)acetonitrile
• Synonyms: 4-(Cyanomethyl)imidazole; (4-Imidazolyl)acetonitrile; 2-(1H-IMidazol-4-yl)acetonitrile; (4-咪唑基)乙腈

Database IDs

• CAS Number: 18502-05-1
• MDL Number: MFCD00070306
• PubChem SID: 180682641
• PubChem CID: 571973

CALCULATED PROPERTIES

• Acid pKa: 11.86006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35807118
• LogD (pH = 7.4): -0.06951426
• Log P: -0.06367672
• Molar Refractivity: 28.9277 cm^3
• Polarizability: 10.679658 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%