(E)-N-[(4-chlorophenyl)methylidene]hydroxylamine

• ChemBase ID: 39753
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: N(=C\c1ccc(Cl)cc1)/O
• Canonical SMILES: O/N=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C7H6ClNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H/b9-5+
• InChIKey: QKWBTCRVPQHOMT-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(4-chlorophenyl)methylidene]hydroxylamine; N-[(4-chlorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: P-chlorobenzaldoxime; N-[(4-chlorophenyl)methylidene]hydroxylamine
• Synonyms: 4-Chlorobenzenecarbaldehyde oxime; 4-Chlorobenzaldehyde oxime; 4-Chlorobenzaldoxime

Database IDs

• CAS Number: 3848-36-0
• MDL Number: MFCD00016412
• PubChem SID: 161003060
• PubChem CID: 5356407

CALCULATED PROPERTIES

• Acid pKa: 7.619508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2958975
• LogD (pH = 7.4): 2.0953286
• Log P: 2.2992725
• Molar Refractivity: 41.2685 cm^3
• Polarizability: 15.454244 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%