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

• ChemBase ID: 40857
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: c1c(cc2c(c1)OCC(=O)N2)[N+](=O)[O-]
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O4/c11-8-4-14-7-2-1-5(10(12)13)3-6(7)9-8/h1-3H,4H2,(H,9,11)
• InChIKey: UNYXDJBNODSRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81721-87-1
• MDL Number: MFCD03425744
• PubChem SID: 24884584; 162045620
• PubChem CID: 2763683

CALCULATED PROPERTIES

• Acid pKa: 11.184384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6945973
• LogD (pH = 7.4): 0.69453037
• Log P: 0.69459814
• Molar Refractivity: 47.1456 cm^3
• Polarizability: 17.169386 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-240 °C; 236-240°C; 240 - 243 °C; 240-243°C
• Hydrophobicity(logP): 1.155

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• 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%; 95%; 97%; 98%
• Linear Formula: C8H6N2O4

DETAILS

Sigma Aldrich - 662313

Packaging
1, 10 g in glass bottle