(3,4-dichlorophenyl)methanesulfonyl chloride

• ChemBase ID: 18953
• Molecular Formular: C7H5Cl3O2S
• Molecular Mass: 259.5374
• Monoisotopic Mass: 257.90758344
• SMILES: S(=O)(=O)(Cc1cc(c(cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl3O2S/c8-6-2-1-5(3-7(6)9)4-13(10,11)12/h1-3H,4H2
• InChIKey: DRYGYFAFCNDLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dichlorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3,4-dichlorophenyl)methanesulfonyl chloride
• Synonyms: (3,4-Dichlorophenyl)methanesulfonyl chloride; 3,4-Dichlorobenzenemethanesulfonyl chloride; 3,4-Dichloro-α-toluenesulfonyl chloride; 3,4-Dichlorobenzylsulfonyl chloride; (3,4-dichlorophenyl)methanesulfonyl chloride; (3,4-Dichlorophenyl)methanesulphonyl chloride; 3,4-Dichlorobenzylsulphonyl chloride tech; (3,4-Dichloro-phenyl)-methanesulfonyl chloride; (3,4-二氯苯基)甲烷磺酰氯; 3,4-二氯-α-甲苯磺酰氯; 3,4-二氯苯甲烷磺酰氯; 3,4-二氯苯基甲磺酰氯

Database IDs

• CAS Number: 85952-30-3
• MDL Number: MFCD01631929
• PubChem SID: 160982260; 24885439
• PubChem CID: 2794622

CALCULATED PROPERTIES

• Acid pKa: 18.338913
• 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: 22.196173 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C; 66 - 68°C; 67-69°C
• Hydrophobicity(logP): 1.741

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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
• 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%
• Empirical Formula (Hill Notation): C7H5Cl3O2S

DETAILS

Sigma Aldrich - 678627

Packaging
500 mg in glass bottle