7-bromo-5-chloro-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 88118
• Molecular Formular: C8H4BrClO2
• Molecular Mass: 247.47316
• Monoisotopic Mass: 245.90831905
• SMILES: O1CC(=O)c2cc(cc(c12)Br)Cl
• Canonical SMILES: Clc1cc(Br)c2c(c1)C(=O)CO2
• InChI: InChI=1S/C8H4BrClO2/c9-6-2-4(10)1-5-7(11)3-12-8(5)6/h1-2H,3H2
• InChIKey: SSONNUKQVUJKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-chloro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 7-bromo-5-chloro-2H-1-benzofuran-3-one
• Synonyms: 7-Bromo-5-chloro-2,3-dihydrobenzo[b]furan-3-one; 7-Bromo-5-chlorobenzo[b]furan-3(2H)-one; 7-bromo-5-chloro-2,3-dihydro-1-benzofuran-3-one

Database IDs

• MDL Number: MFCD12028677
• PubChem SID: 162104571
• PubChem CID: 43511785

CALCULATED PROPERTIES

• Acid pKa: 7.8513794
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4454215
• LogD (pH = 7.4): 2.3160396
• Log P: 2.4473484
• Molar Refractivity: 48.7925 cm^3
• Polarizability: 18.918268 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.99

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%