(3,5-dichlorophenyl)methanesulfonyl chloride

• ChemBase ID: 76186
• Molecular Formular: C7H5Cl3O2S
• Molecular Mass: 259.5374
• Monoisotopic Mass: 257.90758344
• SMILES: S(=O)(=O)(Cc1cc(cc(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl3O2S/c8-6-1-5(2-7(9)3-6)4-13(10,11)12/h1-3H,4H2
• InChIKey: GZMJRPMBVICCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dichlorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3,5-dichlorophenyl)methanesulfonyl chloride
• Synonyms: (3,5-dichlorophenyl)methanesulfonyl chloride; (3,5-Dichlorophenyl)methylsulphonyl chloride; (3,5-Dichlorophenyl)methanesulfonyl chloride; 3,5-Dichloro-alpha-toluenesufonyl chloride; 3,5-二氯-α-甲苯基磺酰氯

Database IDs

• CAS Number: 163295-70-3
• MDL Number: MFCD01631928
• PubChem SID: 162041094
• PubChem CID: 4993270

CALCULATED PROPERTIES

• Acid pKa: 17.962364
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8897743
• LogD (pH = 7.4): 2.8897743
• Log P: 2.8897743
• Molar Refractivity: 54.4492 cm^3
• Polarizability: 22.170591 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.861

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3096
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 95%; 96%