(3E)-6-chloro-3-(hydroxyimino)-3,4-dihydro-2H-1,4-benzoxazin-2-one

• ChemBase ID: 43781
• Molecular Formular: C8H5ClN2O3
• Molecular Mass: 212.5899
• Monoisotopic Mass: 211.99886971
• SMILES: c\1(=N\O)/[nH]c2c(oc1=O)ccc(c2)Cl
• Canonical SMILES: O/N=c\1/[nH]c2cc(Cl)ccc2oc1=O
• InChI: InChI=1S/C8H5ClN2O3/c9-4-1-2-6-5(3-4)10-7(11-13)8(12)14-6/h1-3,13H,(H,10,11)
• InChIKey: MPIZHPMSDOKGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-6-chloro-3-(hydroxyimino)-3,4-dihydro-2H-1,4-benzoxazin-2-one; 6-chloro-3-(hydroxyimino)-3,4-dihydro-2H-1,4-benzoxazin-2-one
• IUPAC Traditional name: (3E)-6-chloro-3-(hydroxyimino)-4H-1,4-benzoxazin-2-one; 6-chloro-3-(hydroxyimino)-4H-1,4-benzoxazin-2-one
• Synonyms: 6-Chloro-2H-1,4-benzoxazine-2,3(4H)-dione 3-oxime; 6-Chloro-2H-1,4-benzoxazine-2,3(4H)-dione 3-oxime

Database IDs

• MDL Number: MFCD08689793
• PubChem SID: 162048544
• PubChem CID: 18526208

CALCULATED PROPERTIES

• Acid pKa: 6.983412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4173692
• LogD (pH = 7.4): 0.8786267
• Log P: 1.4313482
• Molar Refractivity: 49.8311 cm^3
• Polarizability: 18.603186 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233 °C; 231-233°C

Safety Information

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

Product Information

• Purity: >95%