4-bromo-2-(trifluoromethyl)thiophene

• ChemBase ID: 801153
• Molecular Formular: C5H2BrF3S
• Molecular Mass: 231.0335896
• Monoisotopic Mass: 229.90126772
• SMILES: s1c(cc(c1)Br)C(F)(F)F
• Canonical SMILES: FC(c1scc(c1)Br)(F)F
• InChI: InChI=1S/C5H2BrF3S/c6-3-1-4(10-2-3)5(7,8)9/h1-2H
• InChIKey: GTYDKQRTQVTLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)thiophene
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)thiophene
• Synonyms: 4-BROMO-2-(TRIFLUOROMETHYL)THIOPHENE

Database IDs

• CAS Number: 1194374-08-7

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5327282
• LogD (pH = 7.4): 3.5327282
• Log P: 3.5327282
• Molar Refractivity: 36.5444 cm^3
• Polarizability: 13.668572 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%