2-(4-cyanophenoxy)-2-methylpropanoic acid

• ChemBase ID: 101027
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(C(=O)O)(Oc1ccc(C#N)cc1)(C)C
• Canonical SMILES: N#Cc1ccc(cc1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C11H11NO3/c1-11(2,10(13)14)15-9-5-3-8(7-12)4-6-9/h3-6H,1-2H3,(H,13,14)
• InChIKey: GBGYSMXMZDBILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyanophenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-cyanophenoxy)-2-methylpropanoic acid
• Synonyms: 2-(4-cyanophenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 79925-16-9
• MDL Number: MFCD00084986
• PubChem SID: 162087153
• PubChem CID: 2801238

CALCULATED PROPERTIES

• Acid pKa: 2.710847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56611615
• LogD (pH = 7.4): -1.3492199
• Log P: 2.151184
• Molar Refractivity: 53.5346 cm^3
• Polarizability: 20.736328 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%