2-(3,5-dimethylphenoxy)acetic acid

• ChemBase ID: 21687
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(COc1cc(cc(c1)C)C)O
• Canonical SMILES: OC(=O)COc1cc(C)cc(c1)C
• InChI: InChI=1S/C10H12O3/c1-7-3-8(2)5-9(4-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: NIPZZANLNKBKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenoxy)acetic acid
• IUPAC Traditional name: 3,5-dimethylphenoxyacetic acid
• Synonyms: 3,5-DIMETHYLPHENOXYACETIC ACID; (3,5-dimethylphenoxy)acetic acid; (3,5-Dimethyl-phenoxy)-acetic acid; 2-(3,5-Dimethylphenoxy)acetic acid

Database IDs

• CAS Number: 5406-14-4
• MDL Number: MFCD00021755
• PubChem SID: 160984994
• PubChem CID: 79405

CALCULATED PROPERTIES

• Acid pKa: 4.0170355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8272673
• LogD (pH = 7.4): -0.8288168
• Log P: 2.3204007
• Molar Refractivity: 48.6882 cm^3
• Polarizability: 18.739662 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.348

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05211626

MP Biomedicals Rare Chemical collection