2,4-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 23898
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3
• InChIKey: FREOGXBZEAMJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,4-dimethylbenzenesulfonyl chloride
• Synonyms: 2,4-Dimethyl-benzenesulfonyl chloride; 2,4-Dimethylbenzenesulfonyl chloride; 2,4-Dimethylbenzenesulfonyl chloride; 2,4-二甲基苯磺酰氯

Database IDs

• CAS Number: 609-60-9
• MDL Number: MFCD00156143
• PubChem SID: 160987205
• PubChem CID: 69109

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: 19.913599 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25 - 35°C; 28-30°C; 28-33 °C; 32-33°C
• Boiling Point: 82°C/0.4mm
• Flash Point: >110 °C; >230 °F
• Refractive Index: 1.5550
• Hydrophobicity(logP): 1.168

Safety Information

• Storage Warning: IRRITANT, MOISTURE SENSITIVE, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3096
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 6-7/9-22-24/25-26-36/37/39-51
• TSCA Listed: true; 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
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H9ClO2S

DETAILS

Sigma Aldrich - 714453

Packaging
1 g in glass bottle