3-(2-ethoxyethoxy)benzoic acid

• ChemBase ID: 21871
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(c1cc(OCCOCC)ccc1)O
• Canonical SMILES: CCOCCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-2-14-6-7-15-10-5-3-4-9(8-10)11(12)13/h3-5,8H,2,6-7H2,1H3,(H,12,13)
• InChIKey: PDBRKLANBVKFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyethoxy)benzoic acid
• IUPAC Traditional name: 3-(2-ethoxyethoxy)benzoic acid
• Synonyms: 3-(2-Ethoxyethoxy)benzoic acid

Database IDs

• CAS Number: 898747-62-1
• MDL Number: MFCD08559379
• PubChem SID: 160985178
• PubChem CID: 15943047

CALCULATED PROPERTIES

• Acid pKa: 3.8379965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11748345
• LogD (pH = 7.4): -1.4615301
• Log P: 1.7829899
• Molar Refractivity: 55.5695 cm^3
• Polarizability: 21.416533 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false