2,3-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride

• ChemBase ID: 74266
• Molecular Formular: C7H4Cl3NO
• Molecular Mass: 224.47176
• Monoisotopic Mass: 222.93584679
• SMILES: Clc1c(cccc1Cl)/C(=N/O)/Cl
• Canonical SMILES: O/N=C(/c1cccc(c1Cl)Cl)\Cl
• InChI: InChI=1S/C7H4Cl3NO/c8-5-3-1-2-4(6(5)9)7(10)11-12/h1-3,12H
• InChIKey: KGRTTYDOBNWTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride
• IUPAC Traditional name: 2,3-dichloro-N-hydroxybenzenecarbonimidoyl chloride
• Synonyms: 1,2',3'-Trichlorobenzaldoxime, tech

Database IDs

• MDL Number: MFCD00832990
• PubChem SID: 162039185
• PubChem CID: 9580389

CALCULATED PROPERTIES

• Acid pKa: 6.671013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3535028
• LogD (pH = 7.4): 2.588092
• Log P: 3.3817275
• Molar Refractivity: 50.604 cm^3
• Polarizability: 19.352709 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-117°C

Safety Information

• Storage Warning: Irritant