N-[1-(2,4-dichlorophenyl)ethylidene]hydroxylamine

• ChemBase ID: 73324
• Molecular Formular: C8H7Cl2NO
• Molecular Mass: 204.05328
• Monoisotopic Mass: 202.99046921
• SMILES: N(=C(\c1c(cc(cc1)Cl)Cl)/C)/O
• Canonical SMILES: O/N=C(/c1ccc(cc1Cl)Cl)\C
• InChI: InChI=1S/C8H7Cl2NO/c1-5(11-12)7-3-2-6(9)4-8(7)10/h2-4,12H,1H3
• InChIKey: SIHFUCIFLOLJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-dichlorophenyl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(2,4-dichlorophenyl)ethylidene]hydroxylamine
• Synonyms: 2',4'-Dichloroacetophenone oxime 98%

Database IDs

• CAS Number: 71516-67-1
• MDL Number: MFCD00068065
• PubChem SID: 162038244
• PubChem CID: 5702798

CALCULATED PROPERTIES

• Acid pKa: 7.487086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7440245
• LogD (pH = 7.4): 2.4902875
• Log P: 2.7484624
• Molar Refractivity: 49.8921 cm^3
• Polarizability: 19.219616 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151°C

Safety Information

• Storage Warning: Irritant