2-(2,3,5-trimethylphenoxy)acetic acid

• ChemBase ID: 114149
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(c(cc(c1)C)C)C)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc(C)cc(c1C)C
• InChI: InChI=1S/C11H14O3/c1-7-4-8(2)9(3)10(5-7)14-6-11(12)13/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: KNRBIDSSNNIVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,5-trimethylphenoxy)acetic acid
• IUPAC Traditional name: 2,3,5-trimethylphenoxyacetic acid
• Synonyms: (2,3,5-trimethylphenoxy)acetic acid

Database IDs

• CAS Number: 74592-71-5
• MDL Number: MFCD02666050
• PubChem SID: 162099409
• PubChem CID: 220046

CALCULATED PROPERTIES

• Acid pKa: 4.1467996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4646641
• LogD (pH = 7.4): -0.23511732
• Log P: 2.833822
• Molar Refractivity: 53.7294 cm^3
• Polarizability: 20.500546 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.331

Product Information

• Purity: 95+%