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

• ChemBase ID: 44827
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(ccc(cc1)C(C(=O)O)(C)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(c1ccc(cc1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C10H11NO4/c1-10(2,9(12)13)7-3-5-8(6-4-7)11(14)15/h3-6H,1-2H3,(H,12,13)
• InChIKey: AFRRWJPNQKSTEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(4-nitrophenyl)propanoic acid
• Synonyms: 2-Methyl-2-(4-nitrophenyl)propanoic acid; 2-Methyl-2-(4-nitro-phenyl)-propionic acid

Database IDs

• CAS Number: 42206-47-3
• MDL Number: MFCD00816185
• PubChem SID: 162049590
• PubChem CID: 781898

CALCULATED PROPERTIES

• Acid pKa: 3.440511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.601192
• LogD (pH = 7.4): -0.7423352
• Log P: 2.6499789
• Molar Refractivity: 52.7616 cm^3
• Polarizability: 20.132008 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.865

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%