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

• ChemBase ID: 43701
• Molecular Formular: C8H6ClNO5S
• Molecular Mass: 263.65494
• Monoisotopic Mass: 262.96552098
• SMILES: c1(cc(cc2c1OCC2)S(=O)(=O)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1OCC2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO5S/c9-16(13,14)6-3-5-1-2-15-8(5)7(4-6)10(11)12/h3-4H,1-2H2
• InChIKey: KFYKLVMQGONPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
• IUPAC Traditional name: 7-nitro-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
• Synonyms: 5-(Chlorosulphonyl)-2,3-dihydro-7-nitrobenzo[b]furan; 2,3-Dihydro-7-nitrobenzo[b]furan-5-sulphonyl chloride; 7-nitro-2,3-dihydro-1-benzofuran-5-sulfonoyl chloride; 7-Nitro-2,3-dihydro-1-benzofuran-5-sulfonoylchloride

Database IDs

• MDL Number: MFCD03408011
• PubChem SID: 162048464
• PubChem CID: 18526153

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7417502
• LogD (pH = 7.4): 1.7417502
• Log P: 1.7417502
• Molar Refractivity: 57.3497 cm^3
• Polarizability: 22.065504 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

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

Product Information

• Purity: >95%