3-bromo-1H-pyrazole

• ChemBase ID: 61939
• Molecular Formular: C3H3BrN2
• Molecular Mass: 146.97332
• Monoisotopic Mass: 145.94796011
• SMILES: [nH]1nc(cc1)Br
• Canonical SMILES: Brc1cc[nH]n1
• InChI: InChI=1S/C3H3BrN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)
• InChIKey: XHZWFUVEKDDQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-pyrazole; 5-bromo-1H-pyrazole
• IUPAC Traditional name: 3-bromo-1H-pyrazole; 3-bromo-2H-pyrazole
• Synonyms: 3-Bromopyrazole; 3-Bromo-1H-pyrazole; 3-Bromopyrazole; 3-bromo-1H-pyrazole; 5-bromo-1H-pyrazole; 3-溴-1H-吡唑; 3-溴吡唑

Database IDs

• CAS Number: 1174132-74-1; 14521-80-3
• MDL Number: MFCD01646049
• PubChem SID: 162027678
• PubChem CID: 1201443

CALCULATED PROPERTIES

• Acid pKa: 9.600703
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7464305
• LogD (pH = 7.4): 0.7438767
• Log P: 0.7465379
• Molar Refractivity: 27.1502 cm^3
• Polarizability: 10.201102 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-65 °C; 74 - 76°C
• Hydrophobicity(logP): 1.328

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C3H3BrN2

DETAILS

Sigma Aldrich - 723924

Packaging
1 g in glass bottle
500 mg in glass bottle