(E)-N-[(2,6-dichlorophenyl)methylidene]hydroxylamine

• ChemBase ID: 54052
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: c1ccc(c(c1Cl)/C=N/O)Cl
• Canonical SMILES: O/N=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H5Cl2NO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-4,11H/b10-4+
• InChIKey: YBSXDWIAUZOFFV-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2,6-dichlorophenyl)methylidene]hydroxylamine; N-[(2,6-dichlorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2,6-dichlorophenyl)methylidene]hydroxylamine; N-[(2,6-dichlorophenyl)methylidene]hydroxylamine
• Synonyms: 2,6-Dichloro-benzaldehyde oxime; 2,6-Dichlorobenzaldehyde oxime; 2,6-Dichlorobenzaldoxime; 2,6-dichlorobenzaldehyde oxime; 2,6-二氯苯甲醛肟

Database IDs

• CAS Number: 25185-95-9
• EC Number: 246-720-0
• MDL Number: MFCD00013938
• Beilstein Number: 2046662
• PubChem SID: 162058815
• PubChem CID: 9581041

CALCULATED PROPERTIES

• Acid pKa: 7.194758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.894668
• LogD (pH = 7.4): 2.4905717
• Log P: 2.9033172
• Molar Refractivity: 46.0733 cm^3
• Polarizability: 17.403542 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 是

Product Information

• Purity: 95+%; 97%

REFERENCES

• For conversion to the chloroxime and formation of the isothiocyanate, see Thiourea, A12828.