2-[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]acetic acid

• ChemBase ID: 232129
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: c1(c(cc(c(c1)Cl)C)OCC(=O)O)C(C)C
• Canonical SMILES: OC(=O)COc1cc(C)c(cc1C(C)C)Cl
• InChI: InChI=1S/C12H15ClO3/c1-7(2)9-5-10(13)8(3)4-11(9)16-6-12(14)15/h4-5,7H,6H2,1-3H3,(H,14,15)
• InChIKey: MOUGPRIBEJMFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-chloro-2-isopropyl-5-methylphenoxyacetic acid
• Synonyms: (4-Chloro-2-isopropyl-5-methyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 5411-11-0
• MDL Number: MFCD01038351
• PubChem SID: 164288039
• PubChem CID: 223350

CALCULATED PROPERTIES

• Acid pKa: 3.7771692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.931784
• LogD (pH = 7.4): 0.38331446
• Log P: 3.656033
• Molar Refractivity: 62.6426 cm^3
• Polarizability: 24.307386 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.729

Product Information

• Purity: 95%