2-(2-methylpropoxy)benzoic acid

• ChemBase ID: 272514
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(C(=O)O)c(OCC(C)C)cccc1
• Canonical SMILES: CC(COc1ccccc1C(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-8(2)7-14-10-6-4-3-5-9(10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: SUSANQWSCSKXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropoxy)benzoic acid
• IUPAC Traditional name: 2-(2-methylpropoxy)benzoic acid
• Synonyms: 2-(2-methylpropoxy)benzoic acid

Database IDs

• MDL Number: MFCD06800806
• PubChem SID: 164328424
• PubChem CID: 14955524

CALCULATED PROPERTIES

• Acid pKa: 3.7196603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9376484
• LogD (pH = 7.4): -0.57998484
• Log P: 2.7174606
• Molar Refractivity: 53.5216 cm^3
• Polarizability: 20.700289 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.05

Product Information

• Purity: 95%