6-amino-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 88055
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: O1C(=O)c2c(ccc(c2)N)C1
• Canonical SMILES: Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2
• InChIKey: ZIJZDNKZJZUROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6-amino-3H-2-benzofuran-1-one
• Synonyms: 6-Aminophthalide; 6-amino-1,3-dihydroisobenzofuran-1-one; 6-Aminophthalide 97%; 6-AMinoisobenzofuran-1(3H)-one; 6-氨基苯酞

Database IDs

• CAS Number: 57319-65-0
• EC Number: 260-675-4
• MDL Number: MFCD00033530
• PubChem SID: 162075095
• PubChem CID: 93631

CALCULATED PROPERTIES

• Acid pKa: 14.287241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6984075
• LogD (pH = 7.4): 0.6990163
• Log P: 0.69902414
• Molar Refractivity: 41.3383 cm^3
• Polarizability: 15.164617 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%