2-bromo-3-(2H3)methylthiophene

• ChemBase ID: 162990
• Molecular Formular: C5H5BrS
• Molecular Mass: 177.0622
• Monoisotopic Mass: 175.92953316
• SMILES: s1c(c(cc1)C)Br
• Canonical SMILES: Cc1ccsc1Br
• InChI: InChI=1S/C5H5BrS/c1-4-2-3-7-5(4)6/h2-3H,1H3
• InChIKey: YYJBWYBULYUKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(^2H₃)methylthiophene
• IUPAC Traditional name: 2-bromo-3-(^2H₃)methylthiophene
• Synonyms: 2-Bromo-3-methylthiophene-d3

Database IDs

• PubChem SID: 162257125
• PubChem CID: 45038457

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2018578
• LogD (pH = 7.4): 3.2018578
• Log P: 3.2018578
• Molar Refractivity: 34.9877 cm^3
• Polarizability: 13.7593155 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Red Liquid
• Boiling Point: 25-27°C @1.1 torr