(2-chlorophenyl)methanesulfonyl chloride

• ChemBase ID: 19081
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: S(=O)(=O)(Cc1c(Cl)cccc1)Cl
• Canonical SMILES: Clc1ccccc1CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c8-7-4-2-1-3-6(7)5-12(9,10)11/h1-4H,5H2
• InChIKey: CHPZYFXSICSCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (2-chlorophenyl)methanesulfonyl chloride
• Synonyms: (2-chlorophenyl)methanesulfonyl chloride; (2-Chloro-phenyl)-methanesulfonyl chloride; (2-Chlorophenyl)methanesulfonyl chloride; 2-Chlorobenzenemethanesulfonyl chloride; 2-Chloro-α-toluenesulfonyl chloride; 2-Chlorobenzylsulfonyl chloride; 2-氯-α-甲苯磺酰氯; 2-氯苯基甲烷磺酰氯; 2-氯苯甲磺酰氯; (2-氯苯基)甲基磺酰氯

Database IDs

• CAS Number: 77421-13-7
• MDL Number: MFCD04116369
• PubChem SID: 24885442; 160982388
• PubChem CID: 2757801

CALCULATED PROPERTIES

• Acid pKa: 17.985596
• 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: 20.210749 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C; 59-63 °C
• Hydrophobicity(logP): 1.148

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H6Cl2O2S

DETAILS

Sigma Aldrich - 678643

Packaging
1 g in glass bottle