3-(2-bromoethyl)thiophene

• ChemBase ID: 274403
• Molecular Formular: C6H7BrS
• Molecular Mass: 191.08878
• Monoisotopic Mass: 189.94518322
• SMILES: s1cc(cc1)CCBr
• Canonical SMILES: BrCCc1cscc1
• InChI: InChI=1S/C6H7BrS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1,3H2
• InChIKey: XQZUHTDYDIRXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)thiophene
• IUPAC Traditional name: 3-(2-bromoethyl)thiophene
• Synonyms: 3-(2-bromoethyl)thiophene

Database IDs

• MDL Number: MFCD12024943
• PubChem SID: 164330313
• PubChem CID: 10877948

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8150864
• LogD (pH = 7.4): 2.8150864
• Log P: 2.8150864
• Molar Refractivity: 40.7692 cm^3
• Polarizability: 15.357289 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.669

Product Information

• Purity: 95%