3,5-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 16305
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(=O)(c1cc(cc(c1)C)C)Cl
• Canonical SMILES: Cc1cc(cc(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-6-3-7(2)5-8(4-6)12(9,10)11/h3-5H,1-2H3
• InChIKey: LSAGRAXLOLZVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-dimethylbenzenesulfonyl chloride
• Synonyms: 3,5-Dimethylbenzenesulfonyl chloride; 5-(Chlorosulphonyl)-m-xylene; 3,5-Dimethylbenzenesulphonyl chloride; 3,5-Dimethylbenzenesulfonyl chloride; 3,5-二甲基苯磺酰氯; 3,5-二甲基苯磺酰基氯

Database IDs

• CAS Number: 2905-27-3
• EC Number: 000-000-0
• MDL Number: MFCD03094655
• Beilstein Number: 2640617
• PubChem SID: 160979612; 24879255
• PubChem CID: 2736235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9463916
• LogD (pH = 7.4): 2.9463916
• Log P: 2.9463916
• Molar Refractivity: 50.3346 cm^3
• Polarizability: 19.912037 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C(lit.); 90-94°C; 92-94°C; 92-94°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; IRRITANT, CORROSIVE; Moisture Sensitive
• 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: 97%
• Linear Formula: (CH3)2C6H3SO2Cl

DETAILS

Sigma Aldrich - 552240

Packaging
1, 5 g in glass bottle