1-[3-(chloromethyl)phenyl]-1H-pyrazole hydrochloride

• ChemBase ID: 247739
• Molecular Formular: C10H10Cl2N2
• Molecular Mass: 229.1058
• Monoisotopic Mass: 228.02210369
• SMILES: n1(nccc1)c1cc(CCl)ccc1.Cl
• Canonical SMILES: ClCc1cccc(c1)n1cccn1.Cl
• InChI: InChI=1S/C10H9ClN2.ClH/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13;/h1-7H,8H2;1H
• InChIKey: MBGVHYKWBVTHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(chloromethyl)phenyl]-1H-pyrazole hydrochloride
• IUPAC Traditional name: 1-[3-(chloromethyl)phenyl]pyrazole hydrochloride
• Synonyms: 1-[3-(chloromethyl)phenyl]-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD13186202
• PubChem SID: 164303649
• PubChem CID: 71758295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6462493
• LogD (pH = 7.4): 2.6463058
• Log P: 2.6463065
• Molar Refractivity: 54.2866 cm^3
• Polarizability: 21.05721 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%