5-ethoxy-4-methoxy-2-nitrobenzoic acid

• ChemBase ID: 249838
• Molecular Formular: C10H11NO6
• Molecular Mass: 241.19744
• Monoisotopic Mass: 241.05863708
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)OCC)OC)C(=O)O
• Canonical SMILES: CCOc1cc(C(=O)O)c(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO6/c1-3-17-9-4-6(10(12)13)7(11(14)15)5-8(9)16-2/h4-5H,3H2,1-2H3,(H,12,13)
• InChIKey: HVTHICJFQQKQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-4-methoxy-2-nitrobenzoic acid
• IUPAC Traditional name: 5-ethoxy-4-methoxy-2-nitrobenzoic acid
• Synonyms: 5-ethoxy-4-methoxy-2-nitrobenzoic acid

Database IDs

• CAS Number: 61948-83-2
• MDL Number: MFCD07323644
• PubChem SID: 164305748
• PubChem CID: 4962728

CALCULATED PROPERTIES

• Acid pKa: 2.3703787
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3720809
• LogD (pH = 7.4): -1.9036771
• Log P: 1.6122783
• Molar Refractivity: 58.3139 cm^3
• Polarizability: 21.594275 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.586

Product Information

• Purity: 95%