2,4-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride

• ChemBase ID: 86694
• Molecular Formular: C7H4Cl3NO
• Molecular Mass: 224.47176
• Monoisotopic Mass: 222.93584679
• SMILES: N(=C(\c1ccc(cc1Cl)Cl)/Cl)/O
• Canonical SMILES: O/N=C(/c1ccc(cc1Cl)Cl)\Cl
• InChI: InChI=1S/C7H4Cl3NO/c8-4-1-2-5(6(9)3-4)7(10)11-12/h1-3,12H
• InChIKey: GXBVZCSCOBTMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride; (Z)-2,4-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride
• IUPAC Traditional name: 2,4-dichloro-N-hydroxybenzenecarbonimidoyl chloride; (Z)-2,4-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride
• Synonyms: 2,4-Dichloro-N-hydroxybenzenecarboximidoyl chloride

Database IDs

• CAS Number: 29203-60-9
• MDL Number: MFCD00192643
• PubChem SID: 162073810
• PubChem CID: 9583124

CALCULATED PROPERTIES

• Acid pKa: 6.0474463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2738485
• LogD (pH = 7.4): 2.0495822
• Log P: 3.3817275
• Molar Refractivity: 50.604 cm^3
• Polarizability: 19.329687 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%