2H-1,3-benzodioxole-5-sulfonyl chloride

• ChemBase ID: 19215
• Molecular Formular: C7H5ClO4S
• Molecular Mass: 220.6302
• Monoisotopic Mass: 219.95970732
• SMILES: S(=O)(=O)(c1cc2c(OCO2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C7H5ClO4S/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
• InChIKey: ICUBASIDCXDQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5-sulfonyl chloride
• IUPAC Traditional name: 2H-1,3-benzodioxole-5-sulfonyl chloride
• Synonyms: 1,3-Benzodioxole-5-sulfonyl chloride; 2H-1,3-benzodioxole-5-sulfonyl chloride; 1,3-benzodioxole-5-sulfonyl chloride; 5-(Chlorosulphonyl)-1,3-benzodioxole; 1,3-Benzodioxole-5-sulphonyl chloride 95+%; Benzo[1,3]dioxole-5-sulfonyl chloride; benzo[d][1,3]dioxole-5-sulfonyl chloride; 1,3-苯并二恶烷-5-磺酰氯

Database IDs

• CAS Number: 115010-10-1
• MDL Number: MFCD04974524
• PubChem SID: 160982522
• PubChem CID: 4913401

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5427823
• LogD (pH = 7.4): 1.5427823
• Log P: 1.5427823
• Molar Refractivity: 46.0191 cm^3
• Polarizability: 19.002863 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C
• Hydrophobicity(logP): 0.135

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• 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: 95%; 97%