2-(2,6-dimethylphenoxy)acetic acid

• ChemBase ID: 5275
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(COc1c(cccc1C)C)O
• Canonical SMILES: OC(=O)COc1c(C)cccc1C
• InChI: InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: MLBCURLNKYKBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethylphenoxy)acetic acid
• IUPAC Traditional name: 2,6-dimethylphenoxyacetic acid
• Synonyms: (2,6-DIMETHYL-PHENOXY)-ACETIC ACID

Database IDs

• CAS Number: 13335-71-2
• MDL Number: MFCD00156912
• PubChem SID: 160968704; 99444105
• PubChem CID: 101369

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.042648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85181904
• LogD (pH = 7.4): -0.81369877
• Log P: 2.3204007
• Molar Refractivity: 48.6882 cm^3
• Polarizability: 18.741308 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -2.19
• Solubility (Water): 1.17e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.348

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

DrugBank - DB07634

Drug information: experimental