2-[3-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 264579
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(Cc1cc(OC(C)C)ccc1)O
• Canonical SMILES: CC(Oc1cccc(c1)CC(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-8(2)14-10-5-3-4-9(6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: ZRQHMGUMVCESKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: (3-isopropoxyphenyl)acetic acid
• Synonyms: 2-[3-(propan-2-yloxy)phenyl]acetic acid; 2-(3-Isopropoxyphenyl)acetic acid

Database IDs

• CAS Number: 146031-94-9
• MDL Number: MFCD08694358
• PubChem SID: 164320489
• PubChem CID: 16638924

CALCULATED PROPERTIES

• Acid pKa: 4.318268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0192411
• LogD (pH = 7.4): -0.72291225
• Log P: 2.2267058
• Molar Refractivity: 52.9962 cm^3
• Polarizability: 20.723263 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.171

Product Information

• Purity: 95%; 97%