4-butylbenzene-1-sulfonyl chloride

• ChemBase ID: 10348
• Molecular Formular: C10H13ClO2S
• Molecular Mass: 232.72702
• Monoisotopic Mass: 232.03247834
• SMILES: c1cc(ccc1S(=O)(=O)Cl)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H13ClO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3
• InChIKey: OVFZELSNOHIDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-butylbenzenesulfonyl chloride
• Synonyms: 4-n-Butylbenzenesulphonyl chloride; 4-butylbenzene-1-sulfonyl chloride; 4-n-Butylbenzenesulfonyl chloride; 4-butylbenzenesulfonyl chloride; 4-n-Butylbenzenesulfonyl chloride; 4-正丁基苯磺酰氯

Database IDs

• CAS Number: 54997-92-1
• MDL Number: MFCD00173908
• PubChem SID: 160973655
• PubChem CID: 2737352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7666762
• LogD (pH = 7.4): 3.7666762
• Log P: 3.7666762
• Molar Refractivity: 59.0964 cm^3
• Polarizability: 23.648993 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13-15°C; 13-15°C
• Boiling Point: 126-128°C/0.6mm; 126-128°C/1mm; 126-128°C/0.6mm

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; 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: 97%