3-(3-nitrophenoxy)propanoic acid

• ChemBase ID: 69735
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: C(=O)(CCOc1cc(ccc1)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)CCOc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c11-9(12)4-5-15-8-3-1-2-7(6-8)10(13)14/h1-3,6H,4-5H2,(H,11,12)
• InChIKey: XNYOLXUXRGLEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91004-46-5
• MDL Number: MFCD09049926
• PubChem SID: 162035460
• PubChem CID: 5315055

CALCULATED PROPERTIES

• Acid pKa: 3.2159214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79176885
• LogD (pH = 7.4): -1.972045
• Log P: 1.4705548
• Molar Refractivity: 49.6257 cm^3
• Polarizability: 19.054502 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.653

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%