4-(propan-2-yloxy)benzene-1-sulfonyl chloride

• ChemBase ID: 246700
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(c1ccc(OC(C)C)cc1)Cl
• Canonical SMILES: CC(Oc1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H11ClO3S/c1-7(2)13-8-3-5-9(6-4-8)14(10,11)12/h3-7H,1-2H3
• InChIKey: IJWCRHKAQNFJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-isopropoxybenzenesulfonyl chloride
• Synonyms: 4-Isopropoxybenzenesulfonyl chloride; 4-isopropoxybenzene-1-sulfonyl chloride; 4-(propan-2-yloxy)benzene-1-sulfonyl chloride; 4-异丙氧基苯磺酰氯

Database IDs

• CAS Number: 98995-40-5
• MDL Number: MFCD03093083
• Beilstein Number: 3269058
• PubChem SID: 164302610
• PubChem CID: 22327297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5352604
• LogD (pH = 7.4): 2.5352604
• Log P: 2.5352604
• Molar Refractivity: 55.8828 cm^3
• Polarizability: 22.606533 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-35°C
• Boiling Point: 112-113°C/0.01m
• Hydrophobicity(logP): 0.927

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 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%; 96%