3-(bromomethyl)thiophene

• ChemBase ID: 67626
• Molecular Formular: C5H5BrS
• Molecular Mass: 177.0622
• Monoisotopic Mass: 175.92953316
• SMILES: c1c(ccs1)CBr
• Canonical SMILES: BrCc1cscc1
• InChI: InChI=1S/C5H5BrS/c6-3-5-1-2-7-4-5/h1-2,4H,3H2
• InChIKey: KBWHYRUAHXHHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)thiophene
• IUPAC Traditional name: 3-(bromomethyl)thiophene
• Synonyms: 3-(Bromomethyl)thiophene; 3-Bromomethylthiophene

Database IDs

• CAS Number: 34846-44-1
• MDL Number: MFCD03840497
• PubChem SID: 162033361
• PubChem CID: 520703

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5264251
• LogD (pH = 7.4): 2.5264251
• Log P: 2.5264251
• Molar Refractivity: 36.0142 cm^3
• Polarizability: 13.63398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%