1-bromo-4-trifluoromethanesulfonylbenzene

• ChemBase ID: 54686
• Molecular Formular: C7H4BrF3O2S
• Molecular Mass: 289.0696696
• Monoisotopic Mass: 287.90674703
• SMILES: c1(ccc(cc1)S(=O)(=O)C(F)(F)F)Br
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C7H4BrF3O2S/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4H
• InChIKey: BRNFLBCPGQCBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-trifluoromethanesulfonylbenzene
• IUPAC Traditional name: 1-bromo-4-trifluoromethanesulfonylbenzene
• Synonyms: 1-Bromo-4-[(trifluoromethyl)sulfonyl]benzene

Database IDs

• CAS Number: 312-20-9
• MDL Number: MFCD00474580
• PubChem SID: 162059449
• PubChem CID: 300114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6907177
• LogD (pH = 7.4): 3.6907177
• Log P: 3.6907177
• Molar Refractivity: 47.5144 cm^3
• Polarizability: 19.035704 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%