2-(2,6-dimethoxyphenoxy)acetic acid

• ChemBase ID: 18141
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: C(=O)(COc1c(cccc1OC)OC)O
• Canonical SMILES: COc1cccc(c1OCC(=O)O)OC
• InChI: InChI=1S/C10H12O5/c1-13-7-4-3-5-8(14-2)10(7)15-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: MCUFTNXSWDHDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethoxyphenoxy)acetic acid
• IUPAC Traditional name: 2,6-dimethoxyphenoxyacetic acid
• Synonyms: (2,6-Dimethoxy-phenoxy)-acetic acid; 2,6-Dimethoxyphenoxyacetic acid; (2,6-dimethoxyphenoxy)acetic acid; 2,6-二甲氧基苯氧基乙酸

Database IDs

• CAS Number: 95110-10-4
• MDL Number: MFCD06823823
• PubChem SID: 160981448
• PubChem CID: 318252

CALCULATED PROPERTIES

• Acid pKa: 3.2601953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2423452
• LogD (pH = 7.4): -2.4560165
• Log P: 0.97821534
• Molar Refractivity: 51.5322 cm^3
• Polarizability: 20.325123 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82°C
• Partition Coefficient: 0.77848

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98+%