4-chloro-N-hydroxybenzene-1-carbonimidoyl chloride

• ChemBase ID: 39754
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: C(=N\O)(/c1ccc(cc1)Cl)\Cl
• Canonical SMILES: O/N=C(/c1ccc(cc1)Cl)\Cl
• InChI: InChI=1S/C7H5Cl2NO/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H/b10-7-
• InChIKey: JPBNMRDGFBFKLT-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-hydroxybenzene-1-carbonimidoyl chloride; (Z)-4-chloro-N-hydroxybenzene-1-carbonimidoyl chloride
• IUPAC Traditional name: 4-chloro-N-hydroxybenzenecarbonimidoyl chloride; (Z)-4-chloro-N-hydroxybenzene-1-carbonimidoyl chloride
• Synonyms: 4-Chloro-N-hydroxybenzenecarboximidoyl chloride; alpha,4-Dichlorobenzaldoxime; 4-Chloro-N-hydroxybenzenecarboximidoyl chloride

Database IDs

• CAS Number: 28123-63-9
• MDL Number: MFCD00136374; MFCD00184939
• PubChem SID: 161003061
• PubChem CID: 7271865

CALCULATED PROPERTIES

• Acid pKa: 6.356928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7214055
• LogD (pH = 7.4): 1.7166663
• Log P: 2.7776828
• Molar Refractivity: 45.7992 cm^3
• Polarizability: 17.357588 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 88 °C; 87-88°C

Safety Information

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

Product Information

• Purity: > 95%; >95%