methyl 2-methoxy-5-nitrobenzoate

• ChemBase ID: 89198
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: O=C(c1c(ccc(c1)[N+](=O)[O-])OC)OC
• Canonical SMILES: COC(=O)c1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c1-14-8-4-3-6(10(12)13)5-7(8)9(11)15-2/h3-5H,1-2H3
• InChIKey: DOBFJVVTBNTGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxy-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-methoxy-5-nitrobenzoate
• Synonyms: 2-Methoxy-5-nitrobenzoic acid methyl ester; Methyl 2-methoxy-5-nitrobenzoate; Methyl 2-methoxy-5-nitrobenzoate; 2-甲氧基-5-硝基苯甲酸甲酯

Database IDs

• CAS Number: 34841-11-7; 24811-11-7
• MDL Number: MFCD00673023
• PubChem SID: 162076081
• PubChem CID: 7020925

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7590357
• LogD (pH = 7.4): 1.7590357
• Log P: 1.7590357
• Molar Refractivity: 50.867 cm^3
• Polarizability: 19.262924 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%