N-[(3-nitrophenyl)methylidene]hydroxylamine

• ChemBase ID: 149740
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: c1cc(cc(c1)[N+](=O)[O-])/C=N/O
• Canonical SMILES: O/N=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O3/c10-8-5-6-2-1-3-7(4-6)9(11)12/h1-5,10H
• InChIKey: GQMMRLBWXCGBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-nitrophenyl)methylidene]hydroxylamine; (E)-N-[(3-nitrophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(3-nitrophenyl)methylidene]hydroxylamine; (E)-N-[(3-nitrophenyl)methylidene]hydroxylamine
• Synonyms: 3-Nitrobenzaldoxime; 3-Nitrobenzaldehyde oxime; 3-硝基苯甲醛肟

Database IDs

• CAS Number: 3431-62-7
• MDL Number: MFCD00007275
• Beilstein Number: 2047081
• PubChem SID: 162243902; 24855280
• PubChem CID: 5354053

CALCULATED PROPERTIES

• Acid pKa: 6.777188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6129162
• LogD (pH = 7.4): 0.92715377
• Log P: 1.6352122
• Molar Refractivity: 42.7842 cm^3
• Polarizability: 15.505461 Å^3
• Polar Surface Area: 75.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125°C; 123-125 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-36/37-45; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: O2NC6H4CH=NOH

DETAILS

Sigma Aldrich - 255033

Packaging
25 g in glass bottle