2-(4-bromo-1H-pyrazol-1-yl)acetonitrile

• ChemBase ID: 33835
• Molecular Formular: C5H4BrN3
• Molecular Mass: 186.00936
• Monoisotopic Mass: 184.95885914
• SMILES: n1n(cc(c1)Br)CC#N
• Canonical SMILES: Brc1cn(nc1)CC#N
• InChI: InChI=1S/C5H4BrN3/c6-5-3-8-9(4-5)2-1-7/h3-4H,2H2
• InChIKey: MIKIWDXOQIASTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-bromopyrazol-1-yl)acetonitrile
• Synonyms: 2-(4-bromo-1H-pyrazol-1-yl)acetonitrile; (4-Bromo-1H-pyrazol-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD04969698
• PubChem SID: 160997142
• PubChem CID: 19620690

CALCULATED PROPERTIES

• Acid pKa: 11.58287
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7057733
• LogD (pH = 7.4): 0.705762
• Log P: 0.7057907
• Molar Refractivity: 47.6481 cm^3
• Polarizability: 13.688128 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 0.543

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%