5-(bromomethyl)thiophene-2-carbonitrile

• ChemBase ID: 116531
• Molecular Formular: C6H4BrNS
• Molecular Mass: 202.07166
• Monoisotopic Mass: 200.92478213
• SMILES: s1c(C#N)ccc1CBr
• Canonical SMILES: BrCc1ccc(s1)C#N
• InChI: InChI=1S/C6H4BrNS/c7-3-5-1-2-6(4-8)9-5/h1-2H,3H2
• InChIKey: GOXDYXBTGGZHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)thiophene-2-carbonitrile
• IUPAC Traditional name: 5-(bromomethyl)thiophene-2-carbonitrile
• Synonyms: 5-(bromomethyl)thiophene-2-carbonitrile

Database IDs

• CAS Number: 134135-41-4
• MDL Number: MFCD08236857
• PubChem SID: 162102229
• PubChem CID: 10560016

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6474001
• LogD (pH = 7.4): 2.6474001
• Log P: 2.6474001
• Molar Refractivity: 41.304 cm^3
• Polarizability: 15.526037 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.043

Product Information

• Purity: 95+%