2-(4-methoxyphenoxy)-5-nitrobenzoic acid

• ChemBase ID: 256948
• Molecular Formular: C14H11NO6
• Molecular Mass: 289.24024
• Monoisotopic Mass: 289.05863708
• SMILES: c1(cc([N+](=O)[O-])ccc1Oc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO6/c1-20-10-3-5-11(6-4-10)21-13-7-2-9(15(18)19)8-12(13)14(16)17/h2-8H,1H3,(H,16,17)
• InChIKey: QRZWQIKFHYAHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)-5-nitrobenzoic acid
• IUPAC Traditional name: 2-(4-methoxyphenoxy)-5-nitrobenzoic acid
• Synonyms: 2-(4-methoxyphenoxy)-5-nitrobenzoic acid

Database IDs

• CAS Number: 33459-12-0
• MDL Number: MFCD00052264
• PubChem SID: 164312858
• PubChem CID: 2800866

CALCULATED PROPERTIES

• Acid pKa: 3.1879268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6248031
• LogD (pH = 7.4): -0.5341136
• Log P: 2.9134288
• Molar Refractivity: 73.3429 cm^3
• Polarizability: 27.457272 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.425

Product Information

• Purity: 95%