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

• ChemBase ID: 80682
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1(c2ccc(cc2)CBr)nccc1
• Canonical SMILES: BrCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H9BrN2/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H,8H2
• InChIKey: PHNRBSHOFSWNII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(bromomethyl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 1-[4-(bromomethyl)phenyl]pyrazole
• Synonyms: 4-(1H-Pyrazol-1-yl)benzyl bromide; alpha-Bromo-4-(1H-pyrazol-1-yl)toluene; 1-[4-(Bromomethyl)phenyl]-1H-pyrazole

Database IDs

• CAS Number: 368869-85-6
• MDL Number: MFCD02681940
• PubChem SID: 162067802
• PubChem CID: 2776479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8317444
• LogD (pH = 7.4): 2.831801
• Log P: 2.8318017
• Molar Refractivity: 57.2701 cm^3
• Polarizability: 21.856667 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-83°C

Safety Information

• Storage Warning: Corrosive/Light Sensitive

Product Information

• Purity: 95%