4-cyclohexylbenzene-1-sulfonyl chloride

• ChemBase ID: 25788
• Molecular Formular: C12H15ClO2S
• Molecular Mass: 258.7643
• Monoisotopic Mass: 258.0481284
• SMILES: S(=O)(=O)(c1ccc(cc1)C1CCCCC1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C12H15ClO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2
• InChIKey: CREMYEDHKUWVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-cyclohexylbenzenesulfonyl chloride
• Synonyms: 4-Cyclohexylbenzenesulfonyl chloride; 4-Cyclohexylbenzenesulphonyl chloride; 4-Cyclohexylbenzenesulfonyl chloride

Database IDs

• CAS Number: 56354-57-5
• MDL Number: MFCD00625713
• PubChem SID: 160989095
• PubChem CID: 4339442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0345383
• LogD (pH = 7.4): 4.0345383
• Log P: 4.0345383
• Molar Refractivity: 66.4438 cm^3
• Polarizability: 26.59847 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-52°C; 49 - 51°C; 52-54°C
• Hydrophobicity(logP): 2.79

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• 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%; 97%