4-butoxybenzene-1-sulfonyl chloride

• ChemBase ID: 9907
• Molecular Formular: C10H13ClO3S
• Molecular Mass: 248.72642
• Monoisotopic Mass: 248.02739296
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCCC)Cl
• Canonical SMILES: CCCCOc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H13ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3
• InChIKey: HGKWMUBXVMFXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-butoxybenzenesulfonyl chloride
• Synonyms: 4-(n-Butoxy)benzenesulphonyl chloride; 4-(n-Butoxy)benzenesulfonyl chloride; 4-n-Butoxybenzenesulfonyl chloride; 4-butoxybenzene-1-sulfonyl chloride; 4-正丁氧基苯磺酰氯

Database IDs

• CAS Number: 1138-56-3
• EC Number: 000-000-0
• MDL Number: MFCD00052344
• Beilstein Number: 1109264
• PubChem SID: 160973214
• PubChem CID: 517990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0857766
• LogD (pH = 7.4): 3.0857766
• Log P: 3.0857766
• Molar Refractivity: 60.589 cm^3
• Polarizability: 24.434916 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-131°C/0.6mm; 130-131°C/0.6mm
• Refractive Index: 1.5420

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: 23-26-36/37/39-45
• 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%