4-(2-chlorophenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 75400
• Molecular Formular: C12H8Cl2O3S
• Molecular Mass: 303.16112
• Monoisotopic Mass: 301.95712048
• SMILES: O(c1ccc(cc1)S(=O)(=O)Cl)c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8Cl2O3S/c13-11-3-1-2-4-12(11)17-9-5-7-10(8-6-9)18(14,15)16/h1-8H
• InChIKey: ILZBGLOVCXTRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-chlorophenoxy)benzenesulfonyl chloride
• Synonyms: 4-(2-Chlorophenoxy)phenylsulphonyl chloride; 4-(2-chlorophenoxy)benzenesulfonyl chloride; 4-(2-Chlorophenoxy)benzenesulfonyl chloride; 4-(2-chlorophenoxy)benzene-1-sulfonyl chloride; 4-(2-氯苯氧基)苯磺酰氯

Database IDs

• CAS Number: 610277-84-4
• MDL Number: MFCD01631899
• PubChem SID: 162040318
• PubChem CID: 2794710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0238805
• LogD (pH = 7.4): 4.0238805
• Log P: 4.0238805
• Molar Refractivity: 71.2978 cm^3
• Polarizability: 28.630846 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.751

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 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%; 95+%; 96%