1,4-diethoxy-2-nitrobenzene

• ChemBase ID: 109240
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: CCOc1ccc(OCC)c(c1)[N+](=O)[O-]
• Canonical SMILES: CCOc1ccc(c(c1)[N+](=O)[O-])OCC
• InChI: InChI=1S/C10H13NO4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3
• InChIKey: AUCRWWWSFGZHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethoxy-2-nitrobenzene
• IUPAC Traditional name: 1,4-diethoxy-2-nitrobenzene
• Synonyms: 1-NITRO-2,5-DIETHOXYBENZENE; 2,5-Diethoxynitrobenzene; 2,5-二乙氧基硝基苯

Database IDs

• CAS Number: 119-23-3
• EC Number: 204-308-8
• MDL Number: MFCD00007100
• PubChem SID: 162094757
• PubChem CID: 67064

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3115034
• LogD (pH = 7.4): 2.3115034
• Log P: 2.3115034
• Molar Refractivity: 55.8063 cm^3
• Polarizability: 20.955915 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51 °C(lit.)
• Boiling Point: 169 °C/13 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C2H5O)2C6H3NO2

DETAILS

MP Biomedicals - 05210316

MP Biomedicals Rare Chemical collection