2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 25789
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: S(=O)(=O)(c1c(C)cccc1)Cl
• Canonical SMILES: Cc1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3
• InChIKey: HDECRAPHCDXMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methylbenzenesulfonyl chloride
• Synonyms: o-Toluenesulphonyl chloride; 2-Methylbenzenesulphonyl chloride 97%; o-Toluenesulfonyl chloride; 2-methylbenzene-1-sulfonyl chloride; 2-Methylbenzenesulfonyl chloride; 邻甲苯磺酰氯

Database IDs

• CAS Number: 133-59-5
• EC Number: 205-113-0
• MDL Number: MFCD00024874
• Beilstein Number: 973180
• PubChem SID: 160989096; 24879662
• PubChem CID: 8623

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.4329703
• LogD (pH = 7.4): 2.4329703
• Log P: 2.4329703
• Molar Refractivity: 45.2934 cm^3
• Polarizability: 18.158617 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 10°C; 10°C
• Boiling Point: 154°C/10mm; 254 °C(lit.)
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.320 g/mL at 25 °C(lit.); 1.338
• Refractive Index: 1.5560; n20/D >1.5580(lit.)
• Hydrophobicity(logP): 0.669

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under inert gas; IRRITANT; Moisture Sensitive
• 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; 是
• 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%; 97%
• Linear Formula: CH3C6H4SO2Cl

DETAILS

Sigma Aldrich - 557323

Packaging
1, 5 g in glass bottle