1-bromo-3-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 97070
• Molecular Formular: C7H4BrF3S
• Molecular Mass: 257.0708696
• Monoisotopic Mass: 255.91691779
• SMILES: Brc1cc(ccc1)SC(F)(F)F
• Canonical SMILES: Brc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C7H4BrF3S/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
• InChIKey: OLHXBVBNFOHXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-bromo-3-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 3-[Trifluoromethyl)thio]bromobenzene; 3-Bromophenyl trifluoromethyl sulphide 98%

Database IDs

• CAS Number: 2252-45-1
• MDL Number: MFCD00236348
• PubChem SID: 162083694
• PubChem CID: 2736361

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.710725
• LogD (pH = 7.4): 4.710725
• Log P: 4.710725
• Molar Refractivity: 46.6663 cm^3
• Polarizability: 17.666916 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench