2-(3,4,5-trimethoxyphenyl)acetic acid

• ChemBase ID: 70036
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: C(=O)(Cc1cc(c(c(c1)OC)OC)OC)O
• Canonical SMILES: COc1cc(CC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: DDSJXCGGOXKGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)acetic acid
• IUPAC Traditional name: (3,4,5-trimethoxyphenyl)acetic acid
• Synonyms: 2-(3,4,5-trimethoxyphenyl)acetic acid; 3,4,5-Trimethoxyphenylacetic acid; 3,4,5-Trimethoxyphenylacetic acid 98%; 3,4,5-Trimethoxyphenylacetic acid; 3,4,5-三甲氧基苯乙酸

Database IDs

• CAS Number: 951-82-6
• EC Number: 213-456-2
• MDL Number: MFCD00004336
• Beilstein Number: 2697844
• PubChem SID: 24900247; 162035761; 24889628
• PubChem CID: 70372

CALCULATED PROPERTIES

• Acid pKa: 3.68672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67365575
• LogD (pH = 7.4): -2.1727946
• Log P: 1.1379803
• Molar Refractivity: 56.7552 cm^3
• Polarizability: 22.146702 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111°C; 117-120 °C; 117-120 °C(lit.); 118-120°C; 118-122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 38
• Safety Statements: 22-24/25; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 95+%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: (CH3O)3C6H2CH2CO2H

DETAILS

MP Biomedicals - 05219376

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T70602

Packaging
10, 50 g in glass bottle