4-bromo-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 24872
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1[nH]c(c(c1C)Br)C
• Canonical SMILES: Cc1[nH]nc(c1Br)C
• InChI: InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
• InChIKey: RISOHYOEPYWKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3,5-dimethyl-1H-pyrazole; 4-bromo-3,5-dimethyl-2H-pyrazole
• Synonyms: 4-Bromo-3,5-dimethylpyrazole; 4-Bromo-3,5-dimethylpyrazole; 4-Bromo-3,5-dimethyl-1H-pyrazole; 4-Bromo-3,5-dimethyl-1H-pyrazole; 4-溴-3,5-二甲基吡唑; 4-溴-3,5-二甲基-1H-吡唑

Database IDs

• CAS Number: 3398-16-1
• EC Number: 222-263-2
• MDL Number: MFCD00005242
• Beilstein Number: 108534
• PubChem SID: 24891910; 160988179
• PubChem CID: 76937

CALCULATED PROPERTIES

• Acid pKa: 14.367038
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3759516
• LogD (pH = 7.4): 1.3770993
• Log P: 1.3771139
• Molar Refractivity: 37.1094 cm^3
• Polarizability: 13.593916 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-123°C; 123-125 °C(lit.); 123-125°C
• Boiling Point: 269°C
• Density: 1.595
• Partition Coefficient: 1.814
• Hydrophobicity(logP): 1.866

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UQ6210000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C5H7BrN2

DETAILS

Sigma Aldrich - B64407

Packaging
1, 10 g in glass bottle