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

• ChemBase ID: 306442
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: [N+](=O)(c1c(OC(C(=O)O)(C)C)ccc(c1)C)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])OC(C(=O)O)(C)C
• InChI: InChI=1S/C11H13NO5/c1-7-4-5-9(8(6-7)12(15)16)17-11(2,3)10(13)14/h4-6H,1-3H3,(H,13,14)
• InChIKey: IUXQTPWVNRHRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71659-83-1
• MDL Number: MFCD03422269

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33931652
• LogD (pH = 7.4): -0.7187575
• Log P: 2.7484937
• Molar Refractivity: 59.1747 cm^3
• Polarizability: 22.620495 Å^3
• Polar Surface Area: 89.67 Å^2