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

• ChemBase ID: 40557
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: N1C(=O)COc2c1cccc2
• Canonical SMILES: O=C1COc2c(N1)cccc2
• InChI: InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
• InChIKey: QRCGFTXRXYMJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 2H-1,4-benzoxazin-3(4H)-one
• Synonyms: 2H-1,4-Benzoxazin-3(4H)-one; 2H-1,4-Benzoxazin-3(4H)-one; 3,4-dihydro-2H-1,4-benzoxazin-3-one; 2H-1,4-苯并噁嗪-3(4H)-酮; 2H-1,4-苯并恶嗪-3(4H)-酮

Database IDs

• CAS Number: 5466-88-6
• MDL Number: MFCD00158536
• PubChem SID: 24863974; 162045320
• PubChem CID: 72757

CALCULATED PROPERTIES

• Acid pKa: 11.631101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75461364
• LogD (pH = 7.4): 0.7545897
• Log P: 0.75461394
• Molar Refractivity: 40.8251 cm^3
• Polarizability: 15.166976 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 173 °C; 172-173°C; 173 - 175°C; 173-175 °C(lit.); 173-175°C
• Hydrophobicity(logP): 0.872

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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: >95%; 95%; 98%; 99%
• Empirical Formula (Hill Notation): C8H7NO2

DETAILS

Sigma Aldrich - 383503

Packaging
5, 25 g in glass bottle