1-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 113689
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(=O)oc(=O)c2c(n1C)cccc2
• Canonical SMILES: O=c1oc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3
• InChIKey: KJMRWDHBVCNLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: N-methylisatoic anhydride
• Synonyms: N-Methylisatoic anhydride; 1-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione; N-甲基靛红酸酐

Database IDs

• CAS Number: 10328-92-4
• EC Number: 233-714-8
• MDL Number: MFCD00006815
• PubChem SID: 162100163; 24847931
• PubChem CID: 25160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3401742
• LogD (pH = 7.4): 1.3401742
• Log P: 1.3401742
• Molar Refractivity: 44.9422 cm^3
• Polarizability: 17.101784 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 °C (dec.)(lit.); ca 160°C dec.
• Vapor Density: 6.1 (vs air)
• Partition Coefficient: 0.667

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: DM3140000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95+%; tech. 90%
• Grade: technical
• Empirical Formula (Hill Notation): C9H7NO3

DETAILS

Sigma Aldrich - 129887

Packaging
100 g in glass bottle