N-[(2,4-dichlorophenyl)methylidene]hydroxylamine

• ChemBase ID: 86607
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: N(=C\c1ccc(cc1Cl)Cl)/O
• Canonical SMILES: O/N=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO/c8-6-2-1-5(4-10-11)7(9)3-6/h1-4,11H
• InChIKey: ONJQBRVMFRQQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichlorophenyl)methylidene]hydroxylamine; (E)-N-[(2,4-dichlorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(2,4-dichlorophenyl)methylidene]hydroxylamine; (E)-N-[(2,4-dichlorophenyl)methylidene]hydroxylamine
• Synonyms: 2,4-Dichlorobenzaldehyde oxime; 2,4-Dichlorobenzaldoxime; 2,4-dichlorobenzaldehyde oxime

Database IDs

• CAS Number: 56843-28-8
• MDL Number: MFCD00173694
• PubChem SID: 162073723
• PubChem CID: 6434542

CALCULATED PROPERTIES

• Acid pKa: 7.065626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8917103
• LogD (pH = 7.4): 2.4076092
• Log P: 2.9033172
• Molar Refractivity: 46.0733 cm^3
• Polarizability: 17.394829 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%