(Z)-3,4-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride

• ChemBase ID: 54051
• Molecular Formular: C7H4Cl3NO
• Molecular Mass: 224.47176
• Monoisotopic Mass: 222.93584679
• SMILES: c1(c(ccc(c1)/C(=N/O)/Cl)Cl)Cl
• Canonical SMILES: O/N=C(/c1ccc(c(c1)Cl)Cl)\Cl
• InChI: InChI=1S/C7H4Cl3NO/c8-5-2-1-4(3-6(5)9)7(10)11-12/h1-3,12H/b11-7-
• InChIKey: MXDNXOIXXBQUEZ-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-3,4-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride
• IUPAC Traditional name: (Z)-3,4-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride
• Synonyms: 3,4-Dichloro-alpha-chlorobenzaldoxime

Database IDs

• MDL Number: MFCD11227171
• PubChem SID: 162058814
• PubChem CID: 14738294

CALCULATED PROPERTIES

• Acid pKa: 6.510029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3414154
• LogD (pH = 7.4): 2.45307
• Log P: 3.3817275
• Molar Refractivity: 50.604 cm^3
• Polarizability: 19.342264 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: tech