3-(2-ethoxyphenyl)propanoic acid

• ChemBase ID: 52429
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(CCc1c(cccc1)OCC)O
• Canonical SMILES: CCOc1ccccc1CCC(=O)O
• InChI: InChI=1S/C11H14O3/c1-2-14-10-6-4-3-5-9(10)7-8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
• InChIKey: IBGXZMNEERGARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(2-ethoxyphenyl)propanoic acid
• Synonyms: 3-(2-Ethoxyphenyl)propionic acid; 3-(2-Ethoxyphenyl)propionic acid; 3-(2-ethoxyphenyl)propanoic acid

Database IDs

• CAS Number: 220285-28-9
• MDL Number: MFCD00016549
• PubChem SID: 162057192
• PubChem CID: 2747694

CALCULATED PROPERTIES

• Acid pKa: 4.4032054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1260735
• LogD (pH = 7.4): -0.6308296
• Log P: 2.2546995
• Molar Refractivity: 53.1784 cm^3
• Polarizability: 20.724869 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C; 76-78°C; 77-82°C
• Hydrophobicity(logP): 2.351

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 96%; 98%