methyl 3,4,5-trimethoxy-2-nitrobenzoate

• ChemBase ID: 123348
• Molecular Formular: C11H13NO7
• Molecular Mass: 271.22342
• Monoisotopic Mass: 271.06920176
• SMILES: c1(c(cc(c(c1OC)OC)OC)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1[N+](=O)[O-])OC)OC
• InChI: InChI=1S/C11H13NO7/c1-16-7-5-6(11(13)19-4)8(12(14)15)10(18-3)9(7)17-2/h5H,1-4H3
• InChIKey: HCEIEWYPDCDNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4,5-trimethoxy-2-nitrobenzoate
• IUPAC Traditional name: methyl 3,4,5-trimethoxy-2-nitrobenzoate
• Synonyms: methyl 3,4,5-trimethoxy-2-nitrobenzoate; Methyl 2-nitro-3,4,5-trimethoxybenzoate; 2-Nitro-3,4,5-trimethoxybenzoic acid methyl ester; 2-硝基-3,4,5-三甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 5081-42-5
• EC Number: 225-794-8
• MDL Number: MFCD00007097
• Beilstein Number: 2702653
• PubChem SID: 162217701; 24855757
• PubChem CID: 78765

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4436932
• LogD (pH = 7.4): 1.4436932
• Log P: 1.4436932
• Molar Refractivity: 63.7934 cm^3
• Polarizability: 24.393053 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70°C; 67 - 69°C; 67-69 °C(lit.)
• Hydrophobicity(logP): 0.96

Safety Information

• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-24/25
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%
• Linear Formula: O2NC6H(OCH3)3CO2CH3

DETAILS

Sigma Aldrich - 260525

Packaging
25 g in glass bottle