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

• ChemBase ID: 251919
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N1C(=O)C(Oc2c1cccc2)C
• Canonical SMILES: O=C1Nc2ccccc2OC1C
• InChI: InChI=1S/C9H9NO2/c1-6-9(11)10-7-4-2-3-5-8(7)12-6/h2-6H,1H3,(H,10,11)
• InChIKey: PILVMCZSXIINLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 2-methyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 2-methyl-2H-1,4-benzoxazin-3(4H)-one; 2-Methyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 21744-83-2
• MDL Number: MFCD04141926
• PubChem SID: 164307829
• PubChem CID: 301730

CALCULATED PROPERTIES

• Acid pKa: 11.545898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3233778
• LogD (pH = 7.4): 1.3233486
• Log P: 1.3233782
• Molar Refractivity: 45.319 cm^3
• Polarizability: 17.002499 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.391

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%