1-(bromomethyl)-4-methanesulfonyl-2-(trifluoromethyl)benzene

• ChemBase ID: 99661
• Molecular Formular: C9H8BrF3O2S
• Molecular Mass: 317.1228296
• Monoisotopic Mass: 315.93804716
• SMILES: BrCc1c(cc(cc1)S(=O)(=O)C)C(F)(F)F
• Canonical SMILES: BrCc1ccc(cc1C(F)(F)F)S(=O)(=O)C
• InChI: InChI=1S/C9H8BrF3O2S/c1-16(14,15)7-3-2-6(5-10)8(4-7)9(11,12)13/h2-4H,5H2,1H3
• InChIKey: ONSMWCRBEGDPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-methanesulfonyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-4-methanesulfonyl-2-(trifluoromethyl)benzene
• Synonyms: 2-(Bromomethyl)-5-(methylsulphonyl)benzotrifluoride; 1-(Bromomethyl)-4-(methylsulphonyl)-2-(trifluoromethyl)benzene; 4-(Bromomethyl)-3-(trifluoromethyl)phenyl methyl sulphone; 4-(Methylsulphonyl)-2-(trifluoromethyl)benzyl bromide 98%

Database IDs

• CAS Number: 934557-65-0
• MDL Number: MFCD16606069
• PubChem SID: 162085924
• PubChem CID: 51342049

CALCULATED PROPERTIES

• Acid pKa: 19.685955
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4641402
• LogD (pH = 7.4): 2.4641402
• Log P: 2.4641402
• Molar Refractivity: 58.8857 cm^3
• Polarizability: 22.452044 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory