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

• ChemBase ID: 21685
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(OCC(=O)O)cccc1)C(C)C
• Canonical SMILES: OC(=O)COc1ccccc1C(C)C
• InChI: InChI=1S/C11H14O3/c1-8(2)9-5-3-4-6-10(9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: HGGPCQVBKJMWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: O-I-propylphenoxyacetic acid
• Synonyms: (2-isopropylphenoxy)acetic acid; (2-Isopropyl-phenoxy)-acetic acid; 2-(2-Isopropylphenoxy)acetic acid

Database IDs

• CAS Number: 25141-58-6
• MDL Number: MFCD00463165
• PubChem SID: 160984992
• PubChem CID: 1284361

CALCULATED PROPERTIES

• Acid pKa: 4.052099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0790364
• LogD (pH = 7.4): -0.5898618
• Log P: 2.538567
• Molar Refractivity: 52.7966 cm^3
• Polarizability: 20.650507 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.377

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%