1,3,5-trimethoxy-2-nitrobenzene

• ChemBase ID: 76319
• Molecular Formular: C9H11NO5
• Molecular Mass: 213.18734
• Monoisotopic Mass: 213.06372246
• SMILES: O(c1cc(c(c(c1)OC)[N+](=O)[O-])OC)C
• Canonical SMILES: COc1cc(OC)cc(c1[N+](=O)[O-])OC
• InChI: InChI=1S/C9H11NO5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3
• InChIKey: VWYAWLZEMLQGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethoxy-2-nitrobenzene
• IUPAC Traditional name: 1,3,5-trimethoxy-2-nitrobenzene
• Synonyms: 2-Nitro-1,3,5-trimethoxybenzene; 2,4,6-Trimethoxynitrobenzene; 1,3,5-Trimethoxy-2-nitrobenzene; 2,4,6-Trimethoxynitrobenzene 98%; 1,3,5-三甲氧基-2-硝基苯

Database IDs

• CAS Number: 14227-18-0
• EC Number: 000-000-0
• MDL Number: MFCD00016992
• Beilstein Number: 2277262
• PubChem SID: 162041225
• PubChem CID: 518903

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4402162
• LogD (pH = 7.4): 1.4402162
• Log P: 1.4402162
• Molar Refractivity: 51.7681 cm^3
• Polarizability: 19.86534 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C; 150-153°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%