4-pentylbenzene-1-sulfonyl chloride

• ChemBase ID: 10366
• Molecular Formular: C11H15ClO2S
• Molecular Mass: 246.7536
• Monoisotopic Mass: 246.0481284
• SMILES: c1c(ccc(c1)S(=O)(=O)Cl)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H15ClO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3
• InChIKey: XDWXZRVWJHEWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-pentylbenzenesulfonyl chloride
• Synonyms: 4-pentylbenzene-1-sulfonyl chloride; 4-n-Amylbenzenesulfonyl chloride; 4-n-Pentylbenzenesulfonyl chloride; 4-n-Pentylbenzenesulfonyl chloride; 4-Pentylbenzenesulphonyl chloride; 4-正戊基苯磺氯

Database IDs

• CAS Number: 73948-18-2
• MDL Number: MFCD00173759
• PubChem SID: 160973673
• PubChem CID: 144625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.211245
• LogD (pH = 7.4): 4.211245
• Log P: 4.211245
• Molar Refractivity: 63.6974 cm^3
• Polarizability: 25.483889 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <30°C; 39-44°C

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3096
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 8-20-26-30-36/37/39-45-60
• 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: 97%