2-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid

• ChemBase ID: 13841
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: C1(=O)OC(c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1OC(=O)c2c1cccc2
• InChI: InChI=1S/C10H8O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-4,8H,5H2,(H,11,12)
• InChIKey: FJWKEFBYCZSVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid
• IUPAC Traditional name: (3-oxo-1H-2-benzofuran-1-yl)acetic acid
• Synonyms: 1(3H)-Isobenzofuranone-3-acetic acid; Phthalide-3-acetic acid; (3-Oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid; 苯酞-3-乙酸,98+%

Database IDs

• CAS Number: 4743-58-2
• MDL Number: MFCD00051729
• Beilstein Number: 156005
• PubChem SID: 160977148
• PubChem CID: 589730

CALCULATED PROPERTIES

• Acid pKa: 3.564151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62720937
• LogD (pH = 7.4): -2.052503
• Log P: 1.3027132
• Molar Refractivity: 47.0921 cm^3
• Polarizability: 18.276184 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-153°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 98+%