2-(2-methoxy-4-methylphenoxy)acetic acid

• ChemBase ID: 17711
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(c(cc(cc1)C)OC)OCC(=O)O
• Canonical SMILES: COc1cc(C)ccc1OCC(=O)O
• InChI: InChI=1S/C10H12O4/c1-7-3-4-8(9(5-7)13-2)14-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: UKBBJABLUBELSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-methylphenoxy)acetic acid
• IUPAC Traditional name: 2-methoxy-4-methylphenoxyacetic acid
• Synonyms: (2-Methoxy-4-methyl-phenoxy)-acetic acid; (2-methoxy-4-methylphenoxy)acetic acid

Database IDs

• CAS Number: 6270-23-1
• MDL Number: MFCD03986071
• PubChem SID: 160981018
• PubChem CID: 234326

CALCULATED PROPERTIES

• Acid pKa: 3.591253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2544866
• LogD (pH = 7.4): -1.696764
• Log P: 1.649308
• Molar Refractivity: 50.1102 cm^3
• Polarizability: 19.525318 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Partition Coefficient: 1.40774
• Hydrophobicity(logP): 1.588

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%