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

• ChemBase ID: 74216
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1ccc([nH]1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C9H7BrN2/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,(H,11,12)
• InChIKey: NVRXIZHZQPRBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 149739-65-1; 948294-12-0
• MDL Number: MFCD01940433; MFCD06659075
• PubChem SID: 162039135; 24885457
• PubChem CID: 2735613

CALCULATED PROPERTIES

• Acid pKa: 14.800271
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0790932
• LogD (pH = 7.4): 3.079256
• Log P: 3.0792582
• Molar Refractivity: 52.1324 cm^3
• Polarizability: 20.7694 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-75 °C; 71-76 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H301; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 678805

Packaging
1 g in glass bottle

Sigma Aldrich - 717878

Packaging
1 g in glass bottle