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

• ChemBase ID: 74527
• Molecular Formular: C8H6BrClO3S
• Molecular Mass: 297.55344
• Monoisotopic Mass: 295.89095473
• SMILES: O1c2c(cc(cc2S(=O)(=O)Cl)Br)CC1
• Canonical SMILES: Brc1cc2CCOc2c(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6BrClO3S/c9-6-3-5-1-2-13-8(5)7(4-6)14(10,11)12/h3-4H,1-2H2
• InChIKey: WDCSWTWTTAMPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1-benzofuran-7-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1-benzofuran-7-sulfonyl chloride
• Synonyms: 5-Bromo-2,3-dihydrobenzofuran-7-sulphonyl chloride; 5-Bromo-2,3-dihydrobenzo[b]furan-7-sulfonyl chloride

Database IDs

• CAS Number: 690632-00-9
• MDL Number: MFCD04035726
• PubChem SID: 162039446
• PubChem CID: 2794799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5705187
• LogD (pH = 7.4): 2.5705187
• Log P: 2.5705187
• Molar Refractivity: 57.6478 cm^3
• Polarizability: 23.019545 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%