4-(2-methoxyethoxy)-3-nitrobenzoic acid

• ChemBase ID: 259058
• Molecular Formular: C10H11NO6
• Molecular Mass: 241.19744
• Monoisotopic Mass: 241.05863708
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1OCCOC)[O-]
• Canonical SMILES: COCCOc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C10H11NO6/c1-16-4-5-17-9-3-2-7(10(12)13)6-8(9)11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: DDPDFCFYFNARNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(2-methoxyethoxy)-3-nitrobenzoic acid
• Synonyms: 4-(2-methoxyethoxy)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09808418
• PubChem SID: 164314968
• PubChem CID: 15697851

CALCULATED PROPERTIES

• Acid pKa: 4.002737
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.14068796
• LogD (pH = 7.4): -1.7913318
• Log P: 1.3661661
• Molar Refractivity: 58.1456 cm^3
• Polarizability: 21.606262 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.34

Product Information

• Purity: 95%