4-bromo-3-methyl-1H-pyrazole

• ChemBase ID: 35380
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: c1(c([nH]nc1)C)Br
• Canonical SMILES: Brc1cn[nH]c1C
• InChI: InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)
• InChIKey: IXQPRETWBGVNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-1H-pyrazole; 4-bromo-5-methyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-methyl-1H-pyrazole; 4-bromo-3-methyl-2H-pyrazole
• Synonyms: 3-Methyl-4-bromopyrazole; 4-bromo-3-methyl-1H-pyrazole; 4-BROMO-3-METHYLPYRAZOLE; 4-Bromo-3-methyl-1H-pyrazole; 4-Bromo-5-methyl-1H-pyrazole; 4-溴-3-甲基吡唑; 4-溴-3-甲基-1H-吡唑

Database IDs

• CAS Number: 13808-64-5
• EC Number: 237-456-7
• MDL Number: MFCD00005241; MFCD11893508
• PubChem SID: 160998687; 24856518
• PubChem CID: 83741

CALCULATED PROPERTIES

• Acid pKa: 14.221173
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.245633
• LogD (pH = 7.4): 1.2457418
• Log P: 1.2457438
• Molar Refractivity: 32.5179 cm^3
• Polarizability: 11.875665 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77°C; 76 - 78°C; 77-79 °C(lit.)
• Partition Coefficient: 1.556
• Hydrophobicity(logP): 1.597

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C4H5BrN2

DETAILS

MP Biomedicals - 05201782

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 278238

Packaging
1, 5 g in glass bottle