3-(2,4-dimethoxyphenyl)propanoic acid

• ChemBase ID: 10615
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1c(cc(c(c1)CCC(=O)O)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCC(=O)O
• InChI: InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
• InChIKey: NVDCWSFMCUWKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)propanoic acid
• Synonyms: 3-(2,4-Dimethoxyphenyl)propionic acid; 3-(2,4-Dimethoxyphenyl)propionic acid; 3-(2,4-二甲氧基苯基)丙酸

Database IDs

• CAS Number: 22174-29-4
• MDL Number: MFCD00598205
• PubChem SID: 24880818; 160973922
• PubChem CID: 3870215

CALCULATED PROPERTIES

• Acid pKa: 4.0341916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2635363
• LogD (pH = 7.4): -1.398911
• Log P: 1.7402202
• Molar Refractivity: 54.893 cm^3
• Polarizability: 21.427038 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.); 102-104°C; 56-60°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: (CH3O)2C6H3CH2CH2CO2H

DETAILS

Sigma Aldrich - 575666

Packaging
1, 5 g in glass bottle