2,3-dihydro-1-benzofuran-5-sulfonyl chloride

• ChemBase ID: 43376
• Molecular Formular: C8H7ClO3S
• Molecular Mass: 218.65738
• Monoisotopic Mass: 217.98044276
• SMILES: S(=O)(=O)(c1cc2c(OCC2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C8H7ClO3S/c9-13(10,11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2
• InChIKey: RVWYPBARHGPULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-sulfonyl chloride
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-sulfonyl chloride
• Synonyms: 2,3-Dihydrobenzo[b]furan-5-sulphonyl chloride; 2,3-dihydro-1-benzofuran-5-sulfonyl chloride; 2,3-Dihydro-1-benzofuran-5-sulfonoylchloride; 2,3-Dihydro-1-benzofuran-5-sulfonoyl chloride

Database IDs

• CAS Number: 115010-11-2
• MDL Number: MFCD02677703
• PubChem SID: 162048139
• PubChem CID: 2776154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.801766
• LogD (pH = 7.4): 1.801766
• Log P: 1.801766
• Molar Refractivity: 50.025 cm^3
• Polarizability: 20.001532 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-77°C; 79 - 81°C; 82 - 84 °C; 82-84°C
• Hydrophobicity(logP): 0.224

Safety Information

• Storage Condition: Store under N2, Hygroscopic
• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%