1-[4-(chloromethyl)phenyl]-1H-pyrazole

• ChemBase ID: 90190
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1(c2ccc(cc2)CCl)nccc1
• Canonical SMILES: ClCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H9ClN2/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H,8H2
• InChIKey: PAINSRDHMRYAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chloromethyl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 1-[4-(chloromethyl)phenyl]pyrazole
• Synonyms: 1-[4-(Chloromethyl)phenyl]-1H-pyrazole; 1-[4-(chloromethyl)phenyl]-1H-pyrazole; 1-[4-(Chloromethyl)phenyl]-1H-pyrazole; 4-(1H-Pyrazol-1-yl)benzyl chloride

Database IDs

• CAS Number: 143426-52-2
• MDL Number: MFCD07366379
• PubChem SID: 162104731
• PubChem CID: 7130887

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: 21.056942 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.758

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H9ClN2

DETAILS

Sigma Aldrich - CBR00371

Other Notes
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