2-(1H-imidazol-1-yl)benzonitrile

• ChemBase ID: 39944
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: n1(c2c(cccc2)C#N)cncc1
• Canonical SMILES: N#Cc1ccccc1n1cncc1
• InChI: InChI=1S/C10H7N3/c11-7-9-3-1-2-4-10(9)13-6-5-12-8-13/h1-6,8H
• InChIKey: MNKBJOSIVSQUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)benzonitrile
• IUPAC Traditional name: 2-(imidazol-1-yl)benzonitrile
• Synonyms: 2-(1H-Imidazol-1-yl)benzenecarbonitrile; 2-(1H-imidazol-1-yl)benzonitrile

Database IDs

• CAS Number: 25373-49-3
• MDL Number: MFCD00127074
• PubChem SID: 161003251
• PubChem CID: 190275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4385034
• LogD (pH = 7.4): 1.0387601
• Log P: 1.0759
• Molar Refractivity: 59.728 cm^3
• Polarizability: 19.262514 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%