3,5-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride

• ChemBase ID: 245852
• Molecular Formular: C7H4Cl3NO
• Molecular Mass: 224.47176
• Monoisotopic Mass: 222.93584679
• SMILES: c1(/C(=N/O)/Cl)cc(cc(c1)Cl)Cl
• Canonical SMILES: O/N=C(/c1cc(Cl)cc(c1)Cl)\Cl
• InChI: InChI=1S/C7H4Cl3NO/c8-5-1-4(7(10)11-12)2-6(9)3-5/h1-3,12H
• InChIKey: MISZEFQJRDIUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride
• IUPAC Traditional name: 3,5-dichloro-N-hydroxybenzenecarbonimidoyl chloride
• Synonyms: 3,5-dichloro-N-hydroxybenzene-1-carbonimidoyl chloride

Database IDs

• MDL Number: MFCD12755456
• PubChem SID: 164301762
• PubChem CID: 23548144

CALCULATED PROPERTIES

• Acid pKa: 7.044378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3695538
• LogD (pH = 7.4): 2.8715801
• Log P: 3.3817275
• Molar Refractivity: 50.604 cm^3
• Polarizability: 19.315062 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.45

Product Information

• Purity: 95%