3-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 9745
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: c1cc(cc(c1)S(=O)(=O)Cl)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3
• InChIKey: KFPMLWUKHQMEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-methylbenzene-1-sulfonyl chloride; 3-methylbenzenesulfonyl chloride
• Synonyms: 3-Toluenesulfonyl chloride; 3-methylbenzenesulfonyl chloride; 3-methylbenzene-1-sulfonyl chloride; 3-Methylbenzenesulfonyl chloride; m-Toluenesulfonyl chloride; 3-(Chlorosulphonyl)toluene; 3-Methylbenzenesulphonyl chloride 98%; 间甲苯磺酰氯

Database IDs

• CAS Number: 1899-93-0
• EC Number: 000-000-0
• MDL Number: MFCD00051747
• Beilstein Number: 2087865
• PubChem SID: 24880292; 160973052
• PubChem CID: 2734595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4329703
• LogD (pH = 7.4): 2.4329703
• Log P: 2.4329703
• Molar Refractivity: 45.2934 cm^3
• Polarizability: 18.157108 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Boiling Point: 107-110°C/0.6mm; 252-253 °C(lit.); 252-253°C; 252-253°C
• Flash Point: 107 °C; 107.2°C; 107°C(224°F); 224.6 °F
• Density: 1.314; 1.314 g/mL at 25 °C(lit.)
• Refractive Index: 1.5480; n20/D 1.5490(lit.)
• Partition Coefficient: 2.391
• Hydrophobicity(logP): 0.669

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3094
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%
• Linear Formula: CH3C6H4SO2Cl

DETAILS

Sigma Aldrich - 566357

Packaging
5, 25 g in glass bottle
Application
Reactant involved in they synthesis of biologically active molecules including:
• Small molecule ligands for the Stat3 SH2 domain1
• Isoindoline-5-propenehydroxamates for use as histone deactylase inhibitors2
• Phenyl-pyrazolylamine-based derivatives as FLT3 kinase inhibitors3
• Aryldisulfonamides with antibacterial activity4
• Quinazoline analogs for the treatment of Gaucher disease5
• 17β-HSD2 inhibitors for the treatment of osteoporosis6