2-(5-bromothiophen-2-yl)acetonitrile

• ChemBase ID: 259256
• Molecular Formular: C6H4BrNS
• Molecular Mass: 202.07166
• Monoisotopic Mass: 200.92478213
• SMILES: s1c(ccc1CC#N)Br
• Canonical SMILES: Brc1ccc(s1)CC#N
• InChI: InChI=1S/C6H4BrNS/c7-6-2-1-5(9-6)3-4-8/h1-2H,3H2
• InChIKey: ZFTILCZVZSZDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)acetonitrile
• Synonyms: 2-(5-bromothiophen-2-yl)acetonitrile

Database IDs

• CAS Number: 71637-37-1
• MDL Number: MFCD01859859
• PubChem SID: 164315166
• PubChem CID: 818876

CALCULATED PROPERTIES

• Acid pKa: 12.072734
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5165727
• LogD (pH = 7.4): 2.5165637
• Log P: 2.516573
• Molar Refractivity: 40.0175 cm^3
• Polarizability: 15.502161 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 2.115

Product Information

• Purity: 95%