(3E)-3-(hydroxyimino)-3,4-dihydro-2H-1,4-benzoxazin-2-one

• ChemBase ID: 43777
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c\1(=N/O)/c(=O)oc2c([nH]1)cccc2
• Canonical SMILES: O/N=c\1/[nH]c2ccccc2oc1=O
• InChI: InChI=1S/C8H6N2O3/c11-8-7(10-12)9-5-3-1-2-4-6(5)13-8/h1-4,12H,(H,9,10)
• InChIKey: KMOBWALLLLBKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(hydroxyimino)-3,4-dihydro-2H-1,4-benzoxazin-2-one; 3-(hydroxyimino)-3,4-dihydro-2H-1,4-benzoxazin-2-one
• IUPAC Traditional name: (3E)-3-(hydroxyimino)-4H-1,4-benzoxazin-2-one; 3-(hydroxyimino)-4H-1,4-benzoxazin-2-one
• Synonyms: 3-(hydroxyimino)-3,4-dihydro-2H-1,4-benzoxazin-2-one; 2H-1,4-Benzoxazine-2,3(4H)-dione 3-oxime

Database IDs

• CAS Number: 903891-95-2
• MDL Number: MFCD08689789
• PubChem SID: 162048540
• PubChem CID: 11693989

CALCULATED PROPERTIES

• Acid pKa: 7.645452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82421994
• LogD (pH = 7.4): 0.6329234
• Log P: 0.82730347
• Molar Refractivity: 45.0263 cm^3
• Polarizability: 16.653591 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C; 270 - 274 °C; 270-274°C
• Hydrophobicity(logP): -0.508

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%