1-[2-(chloromethyl)phenyl]-1H-pyrazole hydrochloride

• ChemBase ID: 144078
• Molecular Formular: C10H10Cl2N2
• Molecular Mass: 229.1058
• Monoisotopic Mass: 228.02210369
• SMILES: c1ccc(c(c1)CCl)n1cccn1.Cl
• Canonical SMILES: ClCc1ccccc1n1cccn1.Cl
• InChI: InChI=1S/C10H9ClN2.ClH/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13;/h1-7H,8H2;1H
• InChIKey: VVDQMJDDKAKJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(chloromethyl)phenyl]-1H-pyrazole hydrochloride
• IUPAC Traditional name: 1-[2-(chloromethyl)phenyl]pyrazole hydrochloride
• Synonyms: 1-[2-(Chloromethyl)phenyl]-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD13186203
• PubChem SID: 162238295
• PubChem CID: 53398874

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6462495
• LogD (pH = 7.4): 2.6463058
• Log P: 2.6463065
• Molar Refractivity: 54.2866 cm^3
• Polarizability: 21.05829 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H10Cl2N2

DETAILS

Sigma Aldrich - CBR00839

Other Notes
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Legal Information
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