3-(4-nitrophenoxy)propanoic acid

• ChemBase ID: 74512
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: [N+](=O)(c1ccc(cc1)OCCC(=O)O)[O-]
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c11-9(12)5-6-15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12)
• InChIKey: RRQDYEMTBDVXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-nitrophenoxy)propanoic acid
• Synonyms: 3-(4-Nitrophenoxy)propionic acid; 3-(4-nitrophenoxy)propanoic acid

Database IDs

• CAS Number: 10572-16-4
• MDL Number: MFCD00043748
• PubChem SID: 162039431
• PubChem CID: 351535

CALCULATED PROPERTIES

• Acid pKa: 3.059621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9373888
• LogD (pH = 7.4): -1.9965173
• Log P: 1.4705548
• Molar Refractivity: 50.6299 cm^3
• Polarizability: 19.053831 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.653

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%