3-(4-bromophenyl)-1-methyl-1H-pyrazole

• ChemBase ID: 75915
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1c(c2ccc(cc2)Br)ccn1C
• Canonical SMILES: Brc1ccc(cc1)c1ccn(n1)C
• InChI: InChI=1S/C10H9BrN2/c1-13-7-6-10(12-13)8-2-4-9(11)5-3-8/h2-7H,1H3
• InChIKey: GZQYXOYGTVBFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(4-bromophenyl)-1-methylpyrazole
• Synonyms: 3-(4-bromophenyl)-1-methyl-1H-pyrazole; 1-Bromo-4-(1-methyl-1H-pyrazol-3-yl)benzene; 3-(4-Bromophenyl)-1-methyl-1H-pyrazole 95%

Database IDs

• CAS Number: 73387-51-6
• MDL Number: MFCD01566446
• PubChem SID: 162040833
• PubChem CID: 2819635

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2028077
• LogD (pH = 7.4): 3.2029326
• Log P: 3.2029343
• Molar Refractivity: 67.3484 cm^3
• Polarizability: 22.522142 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79.5-81°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 90%; 98%