(4-chlorophenyl)methanesulfonyl chloride

• ChemBase ID: 18911
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: S(=O)(=O)(Cc1ccc(Cl)cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5H2
• InChIKey: DBJRPJSDYFDWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (4-chlorophenyl)methanesulfonyl chloride
• Synonyms: 4-Chlorobenzylsulfonyl chloride; 4-Chloro-alpha-toluenesulfonyl chloride; (4-chlorophenyl)methanesulfonyl chloride; (4-Chlorophenyl)methanesulfonyl chloride; 4-Chlorobenzenemethanesulfonyl chloride; p-Chloro-α-toluenesulfonyl chloride; 4-Chlorobenzylsulfonyl chloride; 4-Chlorobenzylsulfonyl chloride; [(4-Chlorophenyl)methyl]sulphonyl chloride; 4-氯-α-甲苯磺酰氯; (4-氯苯基)甲烷磺酰氯; 4-氯-α-甲苯磺酰氯; 4-氯苯甲烷磺酰氯; 4-氯苯基甲磺酰氯

Database IDs

• CAS Number: 6966-45-6
• MDL Number: MFCD01631927
• PubChem SID: 160982218; 24884691
• PubChem CID: 227304

CALCULATED PROPERTIES

• Acid pKa: 18.832104
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2857296
• LogD (pH = 7.4): 2.2857296
• Log P: 2.2857296
• Molar Refractivity: 49.6444 cm^3
• Polarizability: 20.206083 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96°C; 93-97 °C; 95.1-96.2°C
• Partition Coefficient: 2.782

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 90%; 95+%; 97%; 98%
• Linear Formula: ClC6H4CH2SO2Cl

DETAILS

Sigma Aldrich - 664774

Packaging
1 g in glass bottle