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

• ChemBase ID: 109710
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: Cc1ccc2C(=O)OC(=O)c2c1
• Canonical SMILES: Cc1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3
• InChIKey: ZOXBWJMCXHTKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-methyl-2-benzofuran-1,3-dione
• Synonyms: ETHYL-2-BENZOFURAN; 4-Methylphthalic anhydride; 4-甲基苯酐

Database IDs

• CAS Number: 19438-61-0
• EC Number: 243-073-6
• MDL Number: MFCD00041856
• PubChem SID: 162095727; 24861564
• PubChem CID: 88069

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: 15.858105 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92 °C(lit.)
• Boiling Point: 295 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H6O3

DETAILS

MP Biomedicals - 05212299

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 348317

Packaging
25, 100 g in glass bottle