4-(1H-pyrazol-3-yl)benzonitrile

• ChemBase ID: 29835
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: C(#N)c1ccc(cc1)c1n[nH]cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C10H7N3/c11-7-8-1-3-9(4-2-8)10-5-6-12-13-10/h1-6H,(H,12,13)
• InChIKey: KBVIWLGAVURNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-3-yl)benzonitrile
• IUPAC Traditional name: 4-(1H-pyrazol-3-yl)benzonitrile
• Synonyms: 4-(1H-Pyrazol-3-yl)benzonitrile; 4-(1H-Pyrazol-3-yl)benzonitrile; 3-(4-Cyanophenyl)-1H-pyrazole; 4-(1H-吡唑基)苯腈

Database IDs

• CAS Number: 25699-83-6
• MDL Number: MFCD01569438
• PubChem SID: 160993142
• PubChem CID: 2735876

CALCULATED PROPERTIES

• Acid pKa: 14.798694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1664367
• LogD (pH = 7.4): 2.1665995
• Log P: 2.1666017
• Molar Refractivity: 50.2312 cm^3
• Polarizability: 19.950846 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C; 142 - 144°C
• Hydrophobicity(logP): 1.876

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%