1-bromo-4-fluoro-2-methanesulfonyl-5-methylbenzene

• ChemBase ID: 22190
• Molecular Formular: C8H8BrFO2S
• Molecular Mass: 267.1153232
• Monoisotopic Mass: 265.94124072
• SMILES: c1(c(cc(c(c1)C)F)S(=O)(=O)C)Br
• Canonical SMILES: Cc1cc(Br)c(cc1F)S(=O)(=O)C
• InChI: InChI=1S/C8H8BrFO2S/c1-5-3-6(9)8(4-7(5)10)13(2,11)12/h3-4H,1-2H3
• InChIKey: UDXXNGGIAPGJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-fluoro-2-methanesulfonyl-5-methylbenzene
• IUPAC Traditional name: 1-bromo-4-fluoro-2-methanesulfonyl-5-methylbenzene
• Synonyms: 5-Bromo-2-fluoro-4-(methylsulphonyl)toluene; 1-Bromo-4-fluoro-5-methyl-2-(methylsulphonyl)benzene; 2-Bromo-5-fluoro-4-methylphenyl methyl sulphone; 5-Bromo-2-fluoro-4-methylsulfonyltoluene

Database IDs

• CAS Number: 942474-79-5
• MDL Number: MFCD09027746
• PubChem SID: 160985497
• PubChem CID: 26597743

CALCULATED PROPERTIES

• Acid pKa: 19.621487
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2384303
• LogD (pH = 7.4): 2.2384303
• Log P: 2.2384303
• Molar Refractivity: 52.942 cm^3
• Polarizability: 20.805792 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false