2-(2,4,6-trimethoxyphenyl)acetic acid

• ChemBase ID: 152696
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: COc1cc(c(c(c1)OC)CC(=O)O)OC
• Canonical SMILES: COc1cc(OC)cc(c1CC(=O)O)OC
• InChI: InChI=1S/C11H14O5/c1-14-7-4-9(15-2)8(6-11(12)13)10(5-7)16-3/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: XVJDJIVBWDQELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trimethoxyphenyl)acetic acid
• IUPAC Traditional name: (2,4,6-trimethoxyphenyl)acetic acid
• Synonyms: 2,4,6-Trimethoxyphenylacetic acid; 2,4,6-三甲氧基苯乙酸

Database IDs

• CAS Number: 104397-80-0
• MDL Number: MFCD00016821
• Beilstein Number: 3319447
• PubChem SID: 24889627; 162246839
• PubChem CID: 5243473

CALCULATED PROPERTIES

• Acid pKa: 3.6549158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.70437354
• LogD (pH = 7.4): -2.185098
• Log P: 1.1379803
• Molar Refractivity: 56.7552 cm^3
• Polarizability: 22.144196 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C11H14O5

DETAILS

Sigma Aldrich - 92188

Packaging
1 g in poly tube