(E)-N-[(3-chlorophenyl)methylidene]hydroxylamine

• ChemBase ID: 41671
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: N(=C\c1cc(Cl)ccc1)/O
• Canonical SMILES: O/N=C/c1cccc(c1)Cl
• InChI: InChI=1S/C7H6ClNO/c8-7-3-1-2-6(4-7)5-9-10/h1-5,10H/b9-5+
• InChIKey: PEGODJOFVRYPMO-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(3-chlorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(3-chlorophenyl)methylidene]hydroxylamine
• Synonyms: 3-Chlorobenzenecarbaldehyde oxime

Database IDs

• CAS Number: 92062-57-2
• MDL Number: MFCD01070635
• PubChem SID: 162046434
• PubChem CID: 5372363

CALCULATED PROPERTIES

• Acid pKa: 8.212959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2983797
• LogD (pH = 7.4): 2.237411
• Log P: 2.2992725
• Molar Refractivity: 41.2685 cm^3
• Polarizability: 15.453671 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%