2-[4-(ethoxymethyl)phenyl]acetic acid

• ChemBase ID: 297648
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCOCc1ccc(cc1)CC(=O)O
• Canonical SMILES: CCOCc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C11H14O3/c1-2-14-8-10-5-3-9(4-6-10)7-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
• InChIKey: JSRDATKLAHCUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethoxymethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(ethoxymethyl)phenyl]acetic acid
• Synonyms: 4-(Ethoxymethyl)phenylacetic acid; 4-(乙氧基甲基)苯基乙酸

Database IDs

• MDL Number: MFCD08061030
• PubChem SID: 180683179
• PubChem CID: 24208841

CALCULATED PROPERTIES

• Acid pKa: 4.210402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53473294
• LogD (pH = 7.4): -1.182773
• Log P: 1.8435788
• Molar Refractivity: 53.6813 cm^3
• Polarizability: 20.733698 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A