1,2-dichloro-4-methanesulfonyl-5-methylbenzene

• ChemBase ID: 12279
• Molecular Formular: C8H8Cl2O2S
• Molecular Mass: 239.11892
• Monoisotopic Mass: 237.96220586
• SMILES: c1(c(cc(c(c1)S(=O)(=O)C)C)Cl)Cl
• Canonical SMILES: Cc1cc(Cl)c(cc1S(=O)(=O)C)Cl
• InChI: InChI=1S/C8H8Cl2O2S/c1-5-3-6(9)7(10)4-8(5)13(2,11)12/h3-4H,1-2H3
• InChIKey: ARAQCAZLGMKNLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849035-75-2
• MDL Number: MFCD04037944
• PubChem SID: 160975586
• PubChem CID: 2761073

CALCULATED PROPERTIES

• Acid pKa: 19.694786
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5350652
• LogD (pH = 7.4): 2.5350652
• Log P: 2.5350652
• Molar Refractivity: 54.7124 cm^3
• Polarizability: 21.945839 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false