4-ethylbenzene-1-sulfonyl chloride

• ChemBase ID: 10359
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: c1cc(ccc1S(=O)(=O)Cl)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3
• InChIKey: LACFLXDRFOQEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-ethylbenzenesulfonyl chloride
• Synonyms: 4-ethylbenzene-1-sulfonyl chloride; 4-Ethylbenzenesulfonyl chloride; 4-Ethylbenzenesulphonyl chloride; 4-Ethyl-benzenesulfonyl chloride; 4-Ethylbenzenesulfonyl chloride; 4-乙基苯磺酰氯

Database IDs

• CAS Number: 16712-69-9
• MDL Number: MFCD00041480
• Beilstein Number: 2090130
• PubChem SID: 160973666
• PubChem CID: 570959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.877539
• LogD (pH = 7.4): 2.877539
• Log P: 2.877539
• Molar Refractivity: 49.8944 cm^3
• Polarizability: 19.984867 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12°C; 8 - 10°C; 8-12°C
• Boiling Point: 134-136°C/7mm
• Density: 1.268
• Refractive Index: 1.5440; 1.5450
• Partition Coefficient: 2.829
• Hydrophobicity(logP): 1.198

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%