3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid

• ChemBase ID: 70177
• Molecular Formular: C10H9NO6
• Molecular Mass: 239.18156
• Monoisotopic Mass: 239.04298701
• SMILES: C(=O)(CC(=O)OCc1ccc(cc1)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)CC(=O)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO6/c12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,12,13)
• InChIKey: RIGFMUNSTCPGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid
• IUPAC Traditional name: 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid
• Synonyms: 3-((4-Nitrobenzyl)oxy)-3-oxopropanoic acid

Database IDs

• CAS Number: 77359-11-6
• MDL Number: MFCD00191556
• PubChem SID: 162035901
• PubChem CID: 592642

CALCULATED PROPERTIES

• Acid pKa: 3.151757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8432427
• LogD (pH = 7.4): -1.9743156
• Log P: 1.4792341
• Molar Refractivity: 54.69 cm^3
• Polarizability: 21.042318 Å^3
• Polar Surface Area: 106.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%