2,6-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride

• ChemBase ID: 86766
• Molecular Formular: C7H4Cl3NO
• Molecular Mass: 224.47176
• Monoisotopic Mass: 222.93584679
• SMILES: N(=C(\c1c(cccc1Cl)Cl)/Cl)/O
• Canonical SMILES: O/N=C(/c1c(Cl)cccc1Cl)\Cl
• InChI: InChI=1S/C7H4Cl3NO/c8-4-2-1-3-5(9)6(4)7(10)11-12/h1-3,12H
• InChIKey: LXWQVTNZUIURFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride; (Z)-2,6-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride
• IUPAC Traditional name: 2,6-dichloro-N-hydroxybenzenecarbonimidoyl chloride; (Z)-2,6-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride
• Synonyms: 2,6-Dichloro-N-hydroxybenzenecarboximidoyl chloride; alpha-Chloro-2,6-dichlorobenzaldoxime; 2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride

Database IDs

• CAS Number: 6579-27-7
• MDL Number: MFCD00221426
• PubChem SID: 162073882
• PubChem CID: 9583163

CALCULATED PROPERTIES

• Acid pKa: 6.2142386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3054063
• LogD (pH = 7.4): 2.1956694
• Log P: 3.3817275
• Molar Refractivity: 50.604 cm^3
• Polarizability: 19.340286 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: TECH