3-(2-nitrophenoxy)propanoic acid

• ChemBase ID: 259154
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: [N+](=O)(c1c(OCCC(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)CCOc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-4H,5-6H2,(H,11,12)
• InChIKey: AKIYJDFJPJUROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitrophenoxy)propanoic acid
• IUPAC Traditional name: 3-(2-nitrophenoxy)propanoic acid
• Synonyms: 3-(2-nitrophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09045698
• PubChem SID: 164315064
• PubChem CID: 236434

CALCULATED PROPERTIES

• Acid pKa: 3.098711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90127146
• LogD (pH = 7.4): -1.9910778
• Log P: 1.4705548
• Molar Refractivity: 50.6299 cm^3
• Polarizability: 19.057104 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%