2-(4-chloro-1H-pyrazol-1-yl)acetonitrile

• ChemBase ID: 33831
• Molecular Formular: C5H4ClN3
• Molecular Mass: 141.55836
• Monoisotopic Mass: 141.00937482
• SMILES: n1n(cc(c1)Cl)CC#N
• Canonical SMILES: Clc1cn(nc1)CC#N
• InChI: InChI=1S/C5H4ClN3/c6-5-3-8-9(4-5)2-1-7/h3-4H,2H2
• InChIKey: ZEFWSTXCHGXTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)acetonitrile
• Synonyms: (4-Chloro-1H-pyrazol-1-yl)acetonitrile

Database IDs

• CAS Number: 113336-23-5
• MDL Number: MFCD04969697
• PubChem SID: 160997138
• PubChem CID: 14028986

CALCULATED PROPERTIES

• Acid pKa: 11.601213
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54107153
• LogD (pH = 7.4): 0.5410553
• Log P: 0.54108274
• Molar Refractivity: 44.8301 cm^3
• Polarizability: 12.643002 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false