2-(4-methyl-2-nitrophenoxy)propanoic acid

• ChemBase ID: 25671
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: [N+](=O)(c1c(OC(C(=O)O)C)ccc(c1)C)[O-]
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1[N+](=O)[O-])C)C
• InChI: InChI=1S/C10H11NO5/c1-6-3-4-9(8(5-6)11(14)15)16-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
• InChIKey: QWOCFVIACPYANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 514801-24-2
• MDL Number: MFCD03422216
• PubChem SID: 160988978
• PubChem CID: 3854925

CALCULATED PROPERTIES

• Acid pKa: 2.8377206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16238862
• LogD (pH = 7.4): -1.1608567
• Log P: 2.3157277
• Molar Refractivity: 54.4614 cm^3
• Polarizability: 20.801146 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