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

• ChemBase ID: 150866
• Molecular Formular: C8H5BrO2
• Molecular Mass: 213.0281
• Monoisotopic Mass: 211.9472914
• SMILES: c1ccc2c(c1)C(C(=O)O2)Br
• Canonical SMILES: O=C1Oc2c(C1Br)cccc2
• InChI: InChI=1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,7H
• InChIKey: MXSVEBOOHMKMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,3-dihydro-1-benzofuran-2-one
• IUPAC Traditional name: 3-bromo-3H-1-benzofuran-2-one
• Synonyms: 3-Bromo-2-coumaranone; 3-溴-2-香豆冉酮

Database IDs

• CAS Number: 115035-43-3
• MDL Number: MFCD00012320
• PubChem SID: 24858124; 162245026
• PubChem CID: 3498089

CALCULATED PROPERTIES

• Acid pKa: 9.036796
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2664034
• LogD (pH = 7.4): 2.256629
• Log P: 2.2665296
• Molar Refractivity: 43.227 cm^3
• Polarizability: 16.854416 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H5BrO2

DETAILS

Sigma Aldrich - 303453

Packaging
1 g in glass bottle