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

• ChemBase ID: 142099
• Molecular Formular: C8H5BrO2
• Molecular Mass: 213.0281
• Monoisotopic Mass: 211.9472914
• SMILES: c1cc2c(cc1Br)COC2=O
• Canonical SMILES: Brc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C8H5BrO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2
• InChIKey: IUSPXLCLQIZFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 5-bromo-3H-2-benzofuran-1-one
• Synonyms: 5-Bromo-1(3H)-isobenzofuranone; 5-Bromoisobenzofuran-1(3H)-one; 5-Bromophthalide; 5-Bromo-3H-isobenzofuranone; 5-Bromophthalide; 5-溴-3H-异苯并呋喃酮; 5-溴苯酞

Database IDs

• CAS Number: 64169-34-2
• EC Number: 447-190-5
• MDL Number: MFCD01797360
• PubChem SID: 162236330; 24883514
• PubChem CID: 603144

CALCULATED PROPERTIES

• Acid pKa: 13.614659
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2967026
• LogD (pH = 7.4): 2.2967024
• Log P: 2.2967026
• Molar Refractivity: 44.2607 cm^3
• Polarizability: 16.926641 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone,
• Apperance: White to Pale Yellow Crystalline Solid
• Melting Point: 162-166 °C(lit.); 162-166°C; 163-165°C

Safety Information

• RTECS: EJ9940000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H5BrO2

DETAILS

Sigma Aldrich - 647187

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - B686570

A useful synthetic intermediate.