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

• ChemBase ID: 33827
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: n1(nccc1)CC#N
• Canonical SMILES: N#CCn1cccn1
• InChI: InChI=1S/C5H5N3/c6-2-5-8-4-1-3-7-8/h1,3-4H,5H2
• InChIKey: KQULXIRGBBDZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(pyrazol-1-yl)acetonitrile
• Synonyms: 1H-Pyrazol-1-ylacetonitrile; 2-(1H-pyrazol-1-yl)acetonitrile

Database IDs

• CAS Number: 113336-22-4
• MDL Number: MFCD04971123
• PubChem SID: 160997134
• PubChem CID: 7017843

CALCULATED PROPERTIES

• Acid pKa: 11.629857
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.063061126
• LogD (pH = 7.4): -0.06298873
• Log P: -0.06296195
• Molar Refractivity: 40.0253 cm^3
• Polarizability: 10.675154 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.413

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%