5-bromothiophene-3-carbonitrile

• ChemBase ID: 797261
• Molecular Formular: C5H2BrNS
• Molecular Mass: 188.04508
• Monoisotopic Mass: 186.90913207
• SMILES: s1cc(cc1Br)C#N
• Canonical SMILES: N#Cc1csc(c1)Br
• InChI: InChI=1S/C5H2BrNS/c6-5-1-4(2-7)3-8-5/h1,3H
• InChIKey: SXWMTJRCGWONCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromothiophene-3-carbonitrile
• IUPAC Traditional name: 5-bromothiophene-3-carbonitrile
• Synonyms: 5-BroMothiophene-3-carbonitrile

Database IDs

• CAS Number: 18792-00-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5445325
• LogD (pH = 7.4): 2.5445325
• Log P: 2.5445325
• Molar Refractivity: 35.6681 cm^3
• Polarizability: 13.849876 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%