4-(2-nitrophenoxy)benzoic acid

• ChemBase ID: 285134
• Molecular Formular: C13H9NO5
• Molecular Mass: 259.21426
• Monoisotopic Mass: 259.04807239
• SMILES: [N+](=O)(c1c(Oc2ccc(C(=O)O)cc2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9NO5/c15-13(16)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)14(17)18/h1-8H,(H,15,16)
• InChIKey: KLZUMRWYVXVOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitrophenoxy)benzoic acid
• IUPAC Traditional name: 4-(2-nitrophenoxy)benzoic acid
• Synonyms: 4-(2-nitrophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD09035491
• PubChem SID: 180670665
• PubChem CID: 23009033

CALCULATED PROPERTIES

• Acid pKa: 4.2924857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8395201
• LogD (pH = 7.4): 0.10264824
• Log P: 3.0711
• Molar Refractivity: 66.8797 cm^3
• Polarizability: 24.906792 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 3.446

Product Information

• Purity: 95%