3-(3-bromophenyl)-5-methyl-1H-pyrazole

• ChemBase ID: 39938
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1c(cc([nH]1)C)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1n[nH]c(c1)C
• InChI: InChI=1S/C10H9BrN2/c1-7-5-10(13-12-7)8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)
• InChIKey: IAINCJDFHUONJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-5-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(3-bromophenyl)-5-methyl-1H-pyrazole
• Synonyms: 3-(3-Bromophenyl)-5-methyl-1H-pyrazole

Database IDs

• CAS Number: 324054-75-3
• MDL Number: MFCD08276940
• PubChem SID: 161003245
• PubChem CID: 18525959

CALCULATED PROPERTIES

• Acid pKa: 14.889311
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2783592
• LogD (pH = 7.4): 3.2788136
• Log P: 3.2788196
• Molar Refractivity: 57.2821 cm^3
• Polarizability: 22.52424 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 104 °C; 101-102°C; 101-104°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%