2-(5-bromopyrimidin-2-yl)acetonitrile

• ChemBase ID: 67253
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1(ncc(cn1)Br)CC#N
• Canonical SMILES: N#CCc1ncc(cn1)Br
• InChI: InChI=1S/C6H4BrN3/c7-5-3-9-6(1-2-8)10-4-5/h3-4H,1H2
• InChIKey: XLGDBMBECTZVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyrimidin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-bromopyrimidin-2-yl)acetonitrile
• Synonyms: 5-Bromo-2-pyrimidineacetonitrile

Database IDs

• CAS Number: 831203-15-7
• MDL Number: MFCD11111850
• PubChem SID: 162032989
• PubChem CID: 45789784

CALCULATED PROPERTIES

• Acid pKa: 11.081139
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1431762
• LogD (pH = 7.4): 1.1430876
• Log P: 1.143178
• Molar Refractivity: 40.2929 cm^3
• Polarizability: 15.04561 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%