2,4-dimethoxy-1-nitrobenzene

• ChemBase ID: 87820
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: [N+](=O)(c1c(cc(cc1)OC)OC)[O-]
• Canonical SMILES: COc1cc(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3
• InChIKey: XXWIYOBCHKCWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-1-nitrobenzene
• IUPAC Traditional name: 2,4-dimethoxy-1-nitro-benzene
• Synonyms: 2,4-Dimethoxy-1-nitrobenzene; 2,4-Dimethoxy-1-nitrobenzene; 1,3-Dimethoxy-4-nitrobenzene; 2,4-Dimethoxynitrobenzene; 4-NITRO-1,3-DIMETHOXYBENZENE; 2,4-二甲氧基硝基苯; 1,3-二甲氧基-4-硝基苯

Database IDs

• CAS Number: 4920-84-7
• EC Number: 225-551-6
• MDL Number: MFCD00024210
• PubChem SID: 24873660; 162074860
• PubChem CID: 78633

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5978875
• LogD (pH = 7.4): 1.5978875
• Log P: 1.5978875
• Molar Refractivity: 45.3049 cm^3
• Polarizability: 17.305195 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C(lit.); 74-75°C; 75-77°C

Safety Information

• Storage Warning: Harmful
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3O)2C6H3NO2

DETAILS

MP Biomedicals - 05215059

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 512923

Packaging
5 g in glass bottle