1-[2-(chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole hydrochloride

• ChemBase ID: 144079
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: Cc1cc(n(n1)c1ccccc1CCl)C.Cl
• Canonical SMILES: ClCc1ccccc1n1nc(cc1C)C.Cl
• InChI: InChI=1S/C12H13ClN2.ClH/c1-9-7-10(2)15(14-9)12-6-4-3-5-11(12)8-13;/h3-7H,8H2,1-2H3;1H
• InChIKey: FXWBTRWCCAKNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 1-[2-(chloromethyl)phenyl]-3,5-dimethylpyrazole hydrochloride
• Synonyms: 1-[2-(Chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD13186204
• PubChem SID: 162238296
• PubChem CID: 53398875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9759326
• LogD (pH = 7.4): 2.9772215
• Log P: 2.977238
• Molar Refractivity: 64.0278 cm^3
• Polarizability: 24.584784 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): C12H14Cl2N2

DETAILS

Sigma Aldrich - CBR00840

Other Notes
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Legal Information
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