2-(4-nitrophenoxy)propanoic acid

• ChemBase ID: 21740
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: [N+](=O)(c1ccc(OC(C(=O)O)C)cc1)[O-]
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H9NO5/c1-6(9(11)12)15-8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12)
• InChIKey: OYYFEDUOOFSUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13794-10-0
• MDL Number: MFCD03422224
• PubChem SID: 160985047
• PubChem CID: 3805139

CALCULATED PROPERTIES

• Acid pKa: 2.6252592
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8606214
• LogD (pH = 7.4): -1.6936796
• Log P: 1.8023063
• Molar Refractivity: 49.4202 cm^3
• Polarizability: 19.053267 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false