N-[(2,3-dichlorophenyl)methylidene]hydroxylamine

• ChemBase ID: 73970
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: Clc1c(cccc1Cl)/C=N/O
• Canonical SMILES: O/N=C/c1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO/c8-6-3-1-2-5(4-10-11)7(6)9/h1-4,11H
• InChIKey: UDEADLUKAYYZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dichlorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(2,3-dichlorophenyl)methylidene]hydroxylamine
• Synonyms: 2,3-Dichlorobenzaldehyde oxime; 2,3-Dichlorobenzaldoxime

Database IDs

• CAS Number: 4414-54-4
• MDL Number: MFCD00832902
• PubChem SID: 162038889
• PubChem CID: 6906780

CALCULATED PROPERTIES

• Acid pKa: 7.692688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9005451
• LogD (pH = 7.4): 2.7253568
• Log P: 2.9033172
• Molar Refractivity: 46.0733 cm^3
• Polarizability: 17.42029 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• Storage Warning: Irritant