3-(2-bromophenyl)-1H-pyrazole

• ChemBase ID: 78459
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1c(c2c(cccc2)Br)cc[nH]1
• Canonical SMILES: Brc1ccccc1c1cc[nH]n1
• InChI: InChI=1S/C9H7BrN2/c10-8-4-2-1-3-7(8)9-5-6-11-12-9/h1-6H,(H,11,12)
• InChIKey: VDHTYVJAQNZWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-bromophenyl)-1H-pyrazole
• Synonyms: 3-(2-Bromophenyl)-1H-pyrazole; 3-(2-Bromophenyl)pyrazole

Database IDs

• CAS Number: 114382-20-6
• MDL Number: MFCD01940435
• PubChem SID: 162043226
• PubChem CID: 2735612

CALCULATED PROPERTIES

• Acid pKa: 14.6766615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0791466
• LogD (pH = 7.4): 3.0792568
• Log P: 3.0792582
• Molar Refractivity: 52.1324 cm^3
• Polarizability: 20.77417 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%