4-bromo-1-[(4-chlorophenyl)methyl]-1H-pyrazole

• ChemBase ID: 241470
• Molecular Formular: C10H8BrClN2
• Molecular Mass: 271.54092
• Monoisotopic Mass: 269.95593795
• SMILES: n1(ncc(c1)Br)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1)Br
• InChI: InChI=1S/C10H8BrClN2/c11-9-5-13-14(7-9)6-8-1-3-10(12)4-2-8/h1-5,7H,6H2
• InChIKey: QPXQTEHJMLNIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-[(4-chlorophenyl)methyl]-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-[(4-chlorophenyl)methyl]pyrazole
• Synonyms: 4-bromo-1-[(4-chlorophenyl)methyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD02828761
• PubChem SID: 164297380
• PubChem CID: 61029932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4983552
• LogD (pH = 7.4): 3.4983761
• Log P: 3.4983764
• Molar Refractivity: 72.0016 cm^3
• Polarizability: 23.200945 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.884

Product Information

• Purity: 95%