3-(2,3-dimethoxyphenyl)propanoic acid

• ChemBase ID: 10614
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1cc(c(c(c1)CCC(=O)O)OC)OC
• Canonical SMILES: COc1c(CCC(=O)O)cccc1OC
• InChI: InChI=1S/C11H14O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
• InChIKey: QPHAUUNQQLRYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10538-48-4
• MDL Number: MFCD00029821
• PubChem SID: 160973921; 24880432
• PubChem CID: 314929

CALCULATED PROPERTIES

• Acid pKa: 4.0530605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2816097
• LogD (pH = 7.4): -1.3876292
• Log P: 1.7402202
• Molar Refractivity: 54.893 cm^3
• Polarizability: 21.428513 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C/1mm; 58-60°C; 64-68 °C(lit.)

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%; 99%
• Linear Formula: (CH3O)2C6H3CH2CH2CO2H
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 568260

Packaging
5 g in glass bottle