5-bromo-2,2,3,3-tetrafluoro-2,3-dihydro-1-benzothiophene

• ChemBase ID: 94852
• Molecular Formular: C8H3BrF4S
• Molecular Mass: 287.0720328
• Monoisotopic Mass: 285.90749598
• SMILES: S1c2c(cc(cc2)Br)C(C1(F)F)(F)F
• Canonical SMILES: Brc1ccc2c(c1)C(F)(F)C(S2)(F)F
• InChI: InChI=1S/C8H3BrF4S/c9-4-1-2-6-5(3-4)7(10,11)8(12,13)14-6/h1-3H
• InChIKey: YWTXBWOPVHEDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,2,3,3-tetrafluoro-2,3-dihydro-1-benzothiophene
• IUPAC Traditional name: 5-bromo-2,2,3,3-tetrafluoro-1-benzothiophene
• Synonyms: 5-Bromo-2,2,3,3-tetrafluoro-2,3-dihydrobenzo[b]thiophene 98%

Database IDs

• CAS Number: 146431-20-1
• MDL Number: MFCD08457473
• PubChem SID: 162081506
• PubChem CID: 15740009

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.285433
• LogD (pH = 7.4): 4.285433
• Log P: 4.285433
• Molar Refractivity: 50.4278 cm^3
• Polarizability: 18.728542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant