5-nitro-2-phenoxybenzoic acid

• ChemBase ID: 254290
• Molecular Formular: C13H9NO5
• Molecular Mass: 259.21426
• Monoisotopic Mass: 259.04807239
• SMILES: c1(cc([N+](=O)[O-])ccc1Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Oc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO5/c15-13(16)11-8-9(14(17)18)6-7-12(11)19-10-4-2-1-3-5-10/h1-8H,(H,15,16)
• InChIKey: NCHLUKFIXIOAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-phenoxybenzoic acid
• IUPAC Traditional name: 5-nitro-2-phenoxybenzoic acid
• Synonyms: 5-nitro-2-phenoxybenzoic acid

Database IDs

• MDL Number: MFCD09734608
• PubChem SID: 164310200
• PubChem CID: 275212

CALCULATED PROPERTIES

• Acid pKa: 3.187768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78232527
• LogD (pH = 7.4): -0.37646964
• Log P: 3.0711
• Molar Refractivity: 66.8797 cm^3
• Polarizability: 24.907042 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 3.506

Product Information

• Purity: 95%