(E)-N-[(2-nitrophenyl)methylidene]hydroxylamine

• ChemBase ID: 295331
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: c1ccc(c(c1)/C=N/O)[N+](=O)[O-]
• Canonical SMILES: O/N=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O3/c10-8-5-6-3-1-2-4-7(6)9(11)12/h1-5,10H/b8-5+
• InChIKey: IHMGDCCTWRRUDX-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2-nitrophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2-nitrophenyl)methylidene]hydroxylamine
• Synonyms: 2-Nitrobenzaldehyde oxime; 2-Nitrobenzaldoxime; 2-硝基苯甲醛肟

Database IDs

• CAS Number: 6635-41-2
• EC Number: 229-634-8
• MDL Number: MFCD00007187
• Beilstein Number: 2614466
• PubChem SID: 180680862
• PubChem CID: 7332808

CALCULATED PROPERTIES

• Acid pKa: 5.465412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3185111
• LogD (pH = 7.4): -0.17035794
• Log P: 1.6352122
• Molar Refractivity: 42.7842 cm^3
• Polarizability: 15.508588 Å^3
• Polar Surface Area: 75.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102°C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98+%