4-bromo-5-methyl-1-phenyl-1H-pyrazole

• ChemBase ID: 80649
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1(c2ccccc2)ncc(c1C)Br
• Canonical SMILES: Brc1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C10H9BrN2/c1-8-10(11)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: GRERYMFLSYSEAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-5-methyl-1-phenylpyrazole
• Synonyms: (4-Bromo-5-methyl-1H-pyrazol-1-yl)benzene; 4-Bromo-5-methyl-1-phenyl-1H-pyrazole

Database IDs

• CAS Number: 50877-44-6
• MDL Number: MFCD02681923
• PubChem SID: 162067769
• PubChem CID: 2776442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0273445
• LogD (pH = 7.4): 3.0273778
• Log P: 3.0273783
• Molar Refractivity: 57.1922 cm^3
• Polarizability: 21.888447 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 97%