2-[2-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 266724
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(CC(=O)O)cccc1)OC(C)C
• Canonical SMILES: OC(=O)Cc1ccccc1OC(C)C
• InChI: InChI=1S/C11H14O3/c1-8(2)14-10-6-4-3-5-9(10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: MSFLKDPXWDHGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: (2-isopropoxyphenyl)acetic acid
• Synonyms: 2-[2-(propan-2-yloxy)phenyl]acetic acid

Database IDs

• MDL Number: MFCD09925031
• PubChem SID: 164322634
• PubChem CID: 22114265

CALCULATED PROPERTIES

• Acid pKa: 4.319433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0203294
• LogD (pH = 7.4): -0.7220538
• Log P: 2.2267058
• Molar Refractivity: 52.9962 cm^3
• Polarizability: 20.723436 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.171

Product Information

• Purity: 95%