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

• ChemBase ID: 249056
• Molecular Formular: C8H6BrF3S
• Molecular Mass: 271.0974496
• Monoisotopic Mass: 269.93256785
• SMILES: C(Sc1cc(CBr)ccc1)(F)(F)F
• Canonical SMILES: BrCc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C8H6BrF3S/c9-5-6-2-1-3-7(4-6)13-8(10,11)12/h1-4H,5H2
• InChIKey: MPZVFRHSCOOMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 1-(bromomethyl)-3-[(trifluoromethyl)sulfanyl]benzene

Database IDs

• MDL Number: MFCD00236346
• PubChem SID: 164304966
• PubChem CID: 2777880

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7147093
• LogD (pH = 7.4): 4.7147093
• Log P: 4.7147093
• Molar Refractivity: 51.8939 cm^3
• Polarizability: 19.348364 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.592

Product Information

• Purity: 95%