4-chloro-1H-pyrazole

• ChemBase ID: 24886
• Molecular Formular: C3H3ClN2
• Molecular Mass: 102.52232
• Monoisotopic Mass: 101.99847579
• SMILES: n1[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]nc1
• InChI: InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
• InChIKey: BADSZRMNXWLUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrazole
• IUPAC Traditional name: 1H-pyrazole, 4-chloro- (9CI)
• Synonyms: 4-Chloro-1H-pyrazole

Database IDs

• CAS Number: 15878-00-9
• MDL Number: MFCD00159634
• PubChem SID: 160988193
• PubChem CID: 27524

CALCULATED PROPERTIES

• Acid pKa: 13.0072975
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8814524
• LogD (pH = 7.4): 0.8814731
• Log P: 0.8814745
• Molar Refractivity: 24.5502 cm^3
• Polarizability: 9.096 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.178

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%