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

• ChemBase ID: 38127
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c1c[nH]nc1c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)
• InChIKey: LXDGTEBHVOKDLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1H-pyrazole; 5-(4-bromophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-bromophenyl)-1H-pyrazole; 3-(4-bromophenyl)-2H-pyrazole
• Synonyms: 3-(4-Bromophenyl)-1H-pyrazole; 3-(4-Bromophenyl)-1H-pyrazole; 3-(4-Bromophenyl)pyrazole; 5-(4-BROMOPHENYL)-1H-PYRAZOLE; 3-(4-溴苯基)-1H-吡唑

Database IDs

• CAS Number: 73387-46-9
• MDL Number: MFCD01940434
• PubChem SID: 161001434; 24884847
• PubChem CID: 2735614

CALCULATED PROPERTIES

• Acid pKa: 12.030149
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6132452
• LogD (pH = 7.4): 2.613397
• Log P: 2.6134088
• Molar Refractivity: 52.3819 cm^3
• Polarizability: 20.761581 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136 °C; ca 130°C (polymorphic)
• Hydrophobicity(logP): 3.247

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H7BrN2

DETAILS

Sigma Aldrich - 676292

Packaging
5 g in glass bottle