ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate

• ChemBase ID: 78736
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: [N+](=O)(c1c(ccc(c1)CCC(=O)OCC)O)[O-]
• Canonical SMILES: CCOC(=O)CCc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C11H13NO5/c1-2-17-11(14)6-4-8-3-5-10(13)9(7-8)12(15)16/h3,5,7,13H,2,4,6H2,1H3
• InChIKey: MBGHJGVNPBUZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate
• Synonyms: 4-[2-(Ethoxycarbonyl)ethyl]-2-nitrophenol; 5-[2-(Ethoxycarbonyl)ethyl]-2-hydroxynitrobenzene; Ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate

Database IDs

• CAS Number: 183380-83-8
• MDL Number: MFCD00089149
• PubChem SID: 162043499
• PubChem CID: 2774199

CALCULATED PROPERTIES

• Acid pKa: 6.3959126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1432428
• LogD (pH = 7.4): 1.188696
• Log P: 2.1946836
• Molar Refractivity: 60.7899 cm^3
• Polarizability: 22.861904 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant