4-bromo-1H-pyrazole-5-carbonitrile

• ChemBase ID: 15050
• Molecular Formular: C4H2BrN3
• Molecular Mass: 171.98278
• Monoisotopic Mass: 170.94320908
• SMILES: n1[nH]c(c(c1)Br)C#N
• Canonical SMILES: Brc1cn[nH]c1C#N
• InChI: InChI=1S/C4H2BrN3/c5-3-2-7-8-4(3)1-6/h2H,(H,7,8)
• InChIKey: ZXVFKQRZKKGVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrazole-5-carbonitrile; 4-bromo-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 4-bromo-2H-pyrazole-3-carbonitrile; 4-bromo-1H-pyrazole-3-carbonitrile
• Synonyms: 4-Bromo-2H-pyrazole-3-carbonitrile; 4-Bromo-1H-pyrazole-3-carbonitrile; 4-Bromo-3-cyano-1H-pyrazole; 4-Bromo-1H-pyrazole-3-carbonitrile; 4-溴-1H-吡唑-3-甲腈

Database IDs

• CAS Number: 288246-16-2
• MDL Number: MFCD00105683; MFCD06245535
• PubChem SID: 160978357
• PubChem CID: 2735623

CALCULATED PROPERTIES

• Acid pKa: 10.7144985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2881259
• LogD (pH = 7.4): 1.28792
• Log P: 1.288129
• Molar Refractivity: 32.7178 cm^3
• Polarizability: 12.048782 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-153°C; 154-158 °C; 158-162°C

Safety Information

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

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C4H2BrN3

DETAILS

Sigma Aldrich - 715654

Packaging
250 mg in glass bottle