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

• ChemBase ID: 101700
• Molecular Formular: C5H4BrN3
• Molecular Mass: 186.00936
• Monoisotopic Mass: 184.95885914
• SMILES: c1(nn(cc1Br)C)C#N
• Canonical SMILES: N#Cc1nn(cc1Br)C
• InChI: InChI=1S/C5H4BrN3/c1-9-3-4(6)5(2-7)8-9/h3H,1H3
• InChIKey: NTTLCOOFUGHMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 4-bromo-1-methylpyrazole-3-carbonitrile
• Synonyms: 4-Bromo-1-methyl-1H-pyrazole-3-carbonitrile; 4-bromo-1-methyl-1H-pyrazole-3-carbonitrile

Database IDs

• CAS Number: 287922-71-8
• MDL Number: MFCD00103545
• PubChem SID: 162087985
• PubChem CID: 45594322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4118047
• LogD (pH = 7.4): 1.411805
• Log P: 1.411805
• Molar Refractivity: 47.9338 cm^3
• Polarizability: 13.757388 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%