(2,4-dichlorophenyl)methanesulfonyl chloride

• ChemBase ID: 32050
• Molecular Formular: C7H5Cl3O2S
• Molecular Mass: 259.5374
• Monoisotopic Mass: 257.90758344
• SMILES: C(S(=O)(=O)Cl)c1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl3O2S/c8-6-2-1-5(7(9)3-6)4-13(10,11)12/h1-3H,4H2
• InChIKey: SNLHLLYEHFIELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichlorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (2,4-dichlorophenyl)methanesulfonyl chloride
• Synonyms: (2,4-Dichlorophenyl)-methanesulfonyl chloride; (2,4-Dichlorophenyl)methylsulphonyl chloride; 2,4-Dichlorobenzylsulphonyl chloride; (2,4-Dichlorophenyl)methanesulfonyl chloride; 2,4-Dichlorobenzylsulfonyl chloride; (2,4-dichlorophenyl)methanesulfonyl chloride

Database IDs

• CAS Number: 88691-50-3
• MDL Number: MFCD04116370
• PubChem SID: 160995357
• PubChem CID: 594471

CALCULATED PROPERTIES

• Acid pKa: 17.693827
• 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: 22.173996 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82 °C; 83-85°C
• Hydrophobicity(logP): 1.861

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; TOXIC, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5Cl3O2S

DETAILS

Sigma Aldrich - 734853

Packaging
1 g in glass bottle