1,4-dichloro-2-methanesulfonylbenzene

• ChemBase ID: 12273
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: c1(c(cc(cc1)Cl)S(=O)(=O)C)Cl
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)C)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-4H,1H3
• InChIKey: PBBNXJVBRMNLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-methanesulfonylbenzene
• IUPAC Traditional name: 1,4-dichloro-2-methanesulfonylbenzene
• Synonyms: 1,4-Dichloro-2-(methylsulfonyl)benzene; 1,4-Dichloro-2-(methylsulphonyl)benzene; 2,5-Dichlorophenyl methyl sulphone

Database IDs

• CAS Number: 66640-63-9
• MDL Number: MFCD03789183
• PubChem SID: 160975580
• PubChem CID: 181822

CALCULATED PROPERTIES

• Acid pKa: 19.597576
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0216436
• LogD (pH = 7.4): 2.0216436
• Log P: 2.0216436
• Molar Refractivity: 49.6712 cm^3
• Polarizability: 20.187576 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87°C

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false