(E)-N-[1-(3,4-dichlorophenyl)ethylidene]hydroxylamine

• ChemBase ID: 82793
• Molecular Formular: C8H7Cl2NO
• Molecular Mass: 204.05328
• Monoisotopic Mass: 202.99046921
• SMILES: N(=C(\c1cc(c(cc1)Cl)Cl)/C)/O
• Canonical SMILES: O/N=C(/c1ccc(c(c1)Cl)Cl)\C
• InChI: InChI=1S/C8H7Cl2NO/c1-5(11-12)6-2-3-7(9)8(10)4-6/h2-4,12H,1H3
• InChIKey: LMETXBMWXOYVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(3,4-dichlorophenyl)ethylidene]hydroxylamine; N-[1-(3,4-dichlorophenyl)ethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(3,4-dichlorophenyl)ethylidene]hydroxylamine; N-[1-(3,4-dichlorophenyl)ethylidene]hydroxylamine
• Synonyms: 1-(3,4-dichlorophenyl)ethan-1-one oxime

Database IDs

• CAS Number: 71516-68-2
• MDL Number: MFCD00084991
• PubChem SID: 162069912
• PubChem CID: 9582239

CALCULATED PROPERTIES

• Acid pKa: 7.989003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7470508
• LogD (pH = 7.4): 2.6493795
• Log P: 2.7484624
• Molar Refractivity: 49.8921 cm^3
• Polarizability: 19.236431 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%