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

• ChemBase ID: 91200
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: n1cccn1c1ccccc1C#N
• Canonical SMILES: N#Cc1ccccc1n1cccn1
• InChI: InChI=1S/C10H7N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H
• InChIKey: FMURBLXVPMFBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)benzonitrile
• IUPAC Traditional name: 2-(pyrazol-1-yl)benzonitrile
• Synonyms: 2-(1H-pyrazol-1-yl)benzonitrile; 2-(1H-Pyrazol-1-yl)benzonitrile 97%

Database IDs

• CAS Number: 25775-03-5
• MDL Number: MFCD07772802
• PubChem SID: 162077904
• PubChem CID: 7164558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.915105
• LogD (pH = 7.4): 1.9151598
• Log P: 1.9151605
• Molar Refractivity: 50.1413 cm^3
• Polarizability: 19.25388 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.829

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%