2-methyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 56067
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: n1c2ccccc2c(=O)oc1C
• Canonical SMILES: Cc1nc2ccccc2c(=O)o1
• InChI: InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3
• InChIKey: WMQSKECCMQRJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-methyl-3,1-benzoxazin-4-one
• Synonyms: 2-Methyl-4H-3,1-benzoxazin-4-one; 2-Methyl-4H-3,1-benzoxazin-4-one; ACETYL ANTHRANIL; 2-甲基-4H-3,1-苯并噁嗪-4-酮

Database IDs

• CAS Number: 525-76-8
• EC Number: 208-381-7
• MDL Number: MFCD00047647
• PubChem SID: 162060830; 24869391
• PubChem CID: 68236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.502601
• LogD (pH = 7.4): 1.5026011
• Log P: 1.5026011
• Molar Refractivity: 45.4401 cm^3
• Polarizability: 16.57224 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 98%
• Empirical Formula (Hill Notation): C9H7NO2
• Classification: Rare Derivatives of Natural Compounds

DETAILS

MP Biomedicals - 05223244

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 457752

Packaging
10 g in glass bottle