1-benzyl-4-bromo-1H-pyrazole

• ChemBase ID: 34899
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1(ncc(c1)Br)Cc1ccccc1
• Canonical SMILES: Brc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H9BrN2/c11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
• InChIKey: QKTAXFTZNKXHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-bromo-1H-pyrazole
• IUPAC Traditional name: 1-benzyl-4-bromopyrazole
• Synonyms: 1-Benzyl-4-bromo-1H-pyrazole; 4-Bromo-1-benzyl-1H-pyrazole; 4-溴-1-苄基-1H-吡唑

Database IDs

• CAS Number: 50877-41-3
• MDL Number: MFCD02179566
• PubChem SID: 160998206
• PubChem CID: 2989466

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8943105
• LogD (pH = 7.4): 2.8943315
• Log P: 2.8943317
• Molar Refractivity: 67.1968 cm^3
• Polarizability: 21.250486 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9BrN2

DETAILS

Sigma Aldrich - 715336

Packaging
5 g in glass bottle