1-[(4-bromophenyl)methyl]-1H-pyrazole

• ChemBase ID: 269785
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1(nccc1)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C10H9BrN2/c11-10-4-2-9(3-5-10)8-13-7-1-6-12-13/h1-7H,8H2
• InChIKey: JWKUEIBUDOSNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12068403
• PubChem SID: 164325695
• PubChem CID: 50987369

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8942084
• LogD (pH = 7.4): 2.89433
• Log P: 2.8943317
• Molar Refractivity: 67.1968 cm^3
• Polarizability: 21.240917 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 3.078

Product Information

• Purity: 95%