7-chloro-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride

• ChemBase ID: 18854
• Molecular Formular: C8H6Cl2O4S
• Molecular Mass: 269.10184
• Monoisotopic Mass: 267.93638503
• SMILES: S(=O)(=O)(c1cc2c(cc1Cl)OCCO2)Cl
• Canonical SMILES: Clc1cc2OCCOc2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C8H6Cl2O4S/c9-5-3-6-7(14-2-1-13-6)4-8(5)15(10,11)12/h3-4H,1-2H2
• InChIKey: JRUIKHSXGKKVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
• IUPAC Traditional name: 7-chloro-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
• Synonyms: 7-Chloro-2,3-dihydro-benzo[1,4]dioxine-6-sulfonyl chloride; 7-chloro-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride

Database IDs

• CAS Number: 889939-46-2
• MDL Number: MFCD08445704
• PubChem SID: 160982161
• PubChem CID: 20104745

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.036726
• LogD (pH = 7.4): 2.036726
• Log P: 2.036726
• Molar Refractivity: 56.0144 cm^3
• Polarizability: 22.812849 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.878

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%