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

• ChemBase ID: 150759
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: CN1c2ccccc2OCC1=O
• Canonical SMILES: O=C1COc2c(N1C)cccc2
• InChI: InChI=1S/C9H9NO2/c1-10-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3
• InChIKey: DBJMEBUKQVZWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21744-84-3
• MDL Number: MFCD00601365
• PubChem SID: 24871133; 162244919
• PubChem CID: 89032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61868
• LogD (pH = 7.4): 0.61868
• Log P: 0.61868
• Molar Refractivity: 43.941 cm^3
• Polarizability: 17.001986 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-60 °C(lit.); 58-60°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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: 98%
• Empirical Formula (Hill Notation): C9H9NO2

DETAILS

Sigma Aldrich - 475475

Packaging
5 g in glass bottle