3-(4-bromophenyl)-5-methyl-1H-pyrazole

• ChemBase ID: 42366
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1c(cc([nH]1)C)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1n[nH]c(c1)C
• InChI: InChI=1S/C10H9BrN2/c1-7-6-10(13-12-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)
• InChIKey: WANDSSMDLLHHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5-methyl-1H-pyrazole; 5-(4-bromophenyl)-3-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(4-bromophenyl)-5-methyl-1H-pyrazole; 3-(4-bromophenyl)-5-methyl-2H-pyrazole
• Synonyms: 3-(4-Bromophenyl)-5-methyl-1H-pyrazole; 4-(5-Methyl-1H-pyrazol-3-yl)bromobenzene; 5-(4-Bromophenyl)-3-methyl-1H-pyrazole; 3-(4-Bromophenyl)-5-methyl-1H-pyrazole; 3-(4-溴苯基)-5-甲基-1H-吡唑

Database IDs

• CAS Number: 145353-53-3; 948293-34-3
• MDL Number: MFCD02083151; MFCD08446307
• PubChem SID: 162047129
• PubChem CID: 1487504

CALCULATED PROPERTIES

• Acid pKa: 14.909706
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2783322
• LogD (pH = 7.4): 3.2788134
• Log P: 3.2788196
• Molar Refractivity: 57.2821 cm^3
• Polarizability: 22.52335 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157 °C; 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C10H9BrN2

DETAILS

Sigma Aldrich - 731897

Packaging
1 g in glass bottle