2-methyl-2-(3-methyl-4-nitrophenoxy)propanoic acid

• ChemBase ID: 25718
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: [N+](=O)(c1c(cc(OC(C(=O)O)(C)C)cc1)C)[O-]
• Canonical SMILES: OC(=O)C(Oc1ccc(c(c1)C)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C11H13NO5/c1-7-6-8(4-5-9(7)12(15)16)17-11(2,3)10(13)14/h4-6H,1-3H3,(H,13,14)
• InChIKey: DFBNIRPZFNMCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(3-methyl-4-nitrophenoxy)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(3-methyl-4-nitrophenoxy)propanoic acid
• Synonyms: 2-Methyl-2-(3-methyl-4-nitrophenoxy)propanoic acid

Database IDs

• CAS Number: 667413-76-5
• MDL Number: MFCD03422270
• PubChem SID: 160989025
• PubChem CID: 1531809

CALCULATED PROPERTIES

• Acid pKa: 2.9088173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33208373
• LogD (pH = 7.4): -0.71979827
• Log P: 2.7484937
• Molar Refractivity: 59.1747 cm^3
• Polarizability: 22.619432 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