1-methoxy-2,4-dinitrobenzene

• ChemBase ID: 109224
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
• InChIKey: CVYZVNVPQRKDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2,4-dinitrobenzene
• IUPAC Traditional name: 4,6-dinitro-O-cresol
• Synonyms: 2,4-DINITROANISOLE; 2,4-Dinitroanisole; 2,4-二硝基苯甲醚

Database IDs

• CAS Number: 119-27-7
• EC Number: 204-310-9
• MDL Number: MFCD00035745
• Beilstein Number: 1881474
• PubChem SID: 162094812
• PubChem CID: 8385

CALCULATED PROPERTIES

• Acid pKa: 19.194736
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6955429
• LogD (pH = 7.4): 1.6955429
• Log P: 1.6955429
• Molar Refractivity: 45.1622 cm^3
• Polarizability: 16.799328 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-94°C
• Boiling Point: 207°C/12mm
• Density: 1.340

Safety Information

• RTECS: DA5250000
• European Hazard Symbols: X
• Risk Statements: 22-68
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H341
• GHS Precautionary statements: P281-P301+P310-P321-P308+P313-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05210268

MP Biomedicals Rare Chemical collection