2-[3-(propan-2-yl)phenoxy]acetic acid

• ChemBase ID: 256572
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(COc1cc(C(C)C)ccc1)O
• Canonical SMILES: OC(=O)COc1cccc(c1)C(C)C
• InChI: InChI=1S/C11H14O3/c1-8(2)9-4-3-5-10(6-9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: WXLGLXXOGLYPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: M-I-propylphenoxyacetic acid
• Synonyms: (3-isopropylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD08444524
• PubChem SID: 164312482
• PubChem CID: 14054421

CALCULATED PROPERTIES

• Acid pKa: 4.039531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0669997
• LogD (pH = 7.4): -0.59739155
• Log P: 2.538567
• Molar Refractivity: 52.7966 cm^3
• Polarizability: 20.649622 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.777

Product Information

• Purity: 95%