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

• ChemBase ID: 97759
• Molecular Formular: C8H6BrF3O2S
• Molecular Mass: 303.0962496
• Monoisotopic Mass: 301.92239709
• SMILES: S(=O)(=O)(c1c(cc(cc1)Br)C(F)(F)F)C
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)S(=O)(=O)C
• InChI: InChI=1S/C8H6BrF3O2S/c1-15(13,14)7-3-2-5(9)4-6(7)8(10,11)12/h2-4H,1H3
• InChIKey: DJWJDMOGILQESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methanesulfonyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-1-methanesulfonyl-2-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-1-(methylsulfonyl)-2-(trifluoromethyl)benzene; 4-Bromo-2-(trifluoromethyl)phenyl methyl sulphone; 4-(Methylsulphonyl)-3-(trifluoromethyl)bromobenzene; 5-Bromo-2-(methylsulphonyl)benzotrifluoride

Database IDs

• CAS Number: 300356-32-5
• PubChem SID: 162084313
• PubChem CID: 22315222

CALCULATED PROPERTIES

• Acid pKa: 19.612265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4601555
• LogD (pH = 7.4): 2.4601555
• Log P: 2.4601555
• Molar Refractivity: 53.6581 cm^3
• Polarizability: 20.775625 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive

Product Information

• Purity: 95+%