N-[(3,4-dichlorophenyl)methylidene]hydroxylamine

• ChemBase ID: 86612
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: N(=C\c1cc(c(cc1)Cl)Cl)/O
• Canonical SMILES: O/N=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO/c8-6-2-1-5(4-10-11)3-7(6)9/h1-4,11H
• InChIKey: ROBIUDOANJUDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dichlorophenyl)methylidene]hydroxylamine; (E)-N-[(3,4-dichlorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(3,4-dichlorophenyl)methylidene]hydroxylamine; (E)-N-[(3,4-dichlorophenyl)methylidene]hydroxylamine
• Synonyms: 3,4-dichlorobenzaldehyde oxime; 3,4-Dichlorobenzaldoxime; 3,4-二氯苯甲醛肟

Database IDs

• CAS Number: 5331-92-0
• EC Number: 000-000-0
• MDL Number: MFCD00017592
• Beilstein Number: 2206792
• PubChem SID: 162073728
• PubChem CID: 5704835

CALCULATED PROPERTIES

• Acid pKa: 7.5678687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8996239
• LogD (pH = 7.4): 2.6793993
• Log P: 2.9033172
• Molar Refractivity: 46.0733 cm^3
• Polarizability: 17.411982 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%