4-methyl-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 112682
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: Cc1c2C(=O)OC(=O)c2ccc1
• Canonical SMILES: O=C1OC(=O)c2c1c(C)ccc2
• InChI: InChI=1S/C9H6O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4H,1H3
• InChIKey: TWWAWPHAOPTQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 4-methyl-2-benzofuran-1,3-dione
• Synonyms: 3-METHYL PHTHALIC ANHYDRIDE; 3-Methylbenzene-1,2-dicarboxylic anhydride; 3-Methylphthalic anhydride; 4-Methylisobenzofuran-1,3-dione; 3-甲基邻苯二甲酸酐

Database IDs

• CAS Number: 4792-30-7
• EC Number: 225-344-0
• MDL Number: MFCD00047316
• PubChem SID: 162097607
• PubChem CID: 98500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.936005
• LogD (pH = 7.4): 1.936005
• Log P: 1.936005
• Molar Refractivity: 42.4062 cm^3
• Polarizability: 15.859106 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C; 118°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%

DETAILS

MP Biomedicals - 05225272

MP Biomedicals Rare Chemical collection