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

• ChemBase ID: 44331
• Molecular Formular: C7H5F2NO
• Molecular Mass: 157.1175064
• Monoisotopic Mass: 157.03392023
• SMILES: c1(c(F)cccc1F)/C=N/O
• Canonical SMILES: O/N=C/c1c(F)cccc1F
• InChI: InChI=1S/C7H5F2NO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-4,11H/b10-4+
• InChIKey: PGWOZJHFLGQGDU-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2,6-difluorophenyl)methylidene]hydroxylamine; N-[(2,6-difluorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2,6-difluorophenyl)methylidene]hydroxylamine; N-[(2,6-difluorophenyl)methylidene]hydroxylamine
• Synonyms: 2,6-Difluorobenzenecarbaldehyde oxime; 2,6-Difluorobenzaldehyde oxime; 1-(2,6-Difluorophenyl)-N-hydroxymethanimine; 2,6-Difluorobenzaldoxime

Database IDs

• CAS Number: 19064-16-5
• MDL Number: MFCD01764489
• PubChem SID: 162049094
• PubChem CID: 6904173

CALCULATED PROPERTIES

• Acid pKa: 9.659506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9806012
• LogD (pH = 7.4): 1.9782591
• Log P: 1.9806318
• Molar Refractivity: 36.8965 cm^3
• Polarizability: 13.077231 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%