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

• ChemBase ID: 41184
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N1c2c(OCC1=O)ccc(c2)C
• Canonical SMILES: Cc1cc2NC(=O)COc2cc1
• InChI: InChI=1S/C9H9NO2/c1-6-2-3-8-7(4-6)10-9(11)5-12-8/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: JSBZPNRRLJLZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-methyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-Methyl-2H-1,4-benzoxazin-3(4H)-one; 6-Methyl-2H-1,4-benzoxazin-3(4H)-one; 6-甲基-2H-1,4-苯并噁嗪-3(4H)-酮

Database IDs

• CAS Number: 39522-26-4
• MDL Number: MFCD01321311
• PubChem SID: 24871132; 162045947
• PubChem CID: 2763839

CALCULATED PROPERTIES

• Acid pKa: 11.632508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.268035
• LogD (pH = 7.4): 1.2680112
• Log P: 1.2680353
• Molar Refractivity: 45.8663 cm^3
• Polarizability: 16.926756 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-209 °C(lit.); 209 - 211 °C; 209-211°C

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: >95%; 98%
• Empirical Formula (Hill Notation): C9H9NO2

DETAILS

Sigma Aldrich - 475467

Packaging
5 g in glass bottle