3-chloro-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 10350
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C)Cl
• Canonical SMILES: Clc1cccc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4H,1H3
• InChIKey: ZSIYKAQPQRTBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-2-methylbenzenesulfonyl chloride
• Synonyms: 3-Chloro-2-methylbenzenesulphonyl chloride; 3-Chloro-2-methylbenzenesulfonyl chloride; 3-chloro-2-methylbenzene-1-sulfonyl chloride; 3-Chloro-2-methylbenzenesulfonyl chloride; 3-Chloro-o-toluenesulfonyl chloride; 3-氯-2-甲基苯磺酰氯

Database IDs

• CAS Number: 80563-86-6
• MDL Number: MFCD00052198
• Beilstein Number: 3261529
• PubChem SID: 24878841; 160973657
• PubChem CID: 522734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.037015
• LogD (pH = 7.4): 3.037015
• Log P: 3.037015
• Molar Refractivity: 50.0982 cm^3
• Polarizability: 20.103794 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73°C; 70-72°C; 71 - 72°C; 71-74 °C(lit.)
• Partition Coefficient: 2.942
• Hydrophobicity(logP): 1.382

Safety Information

• Storage Warning: Corrosive/Irritant; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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: 95%; 95+%; 97%; 98%
• Linear Formula: ClC6H3(CH3)SO2Cl

DETAILS

Sigma Aldrich - 545686

Packaging
1, 5 g in glass bottle