4-(2-ethoxyethoxy)benzoic acid

• ChemBase ID: 21847
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(c1ccc(cc1)OCCOCC)O
• Canonical SMILES: CCOCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-2-14-7-8-15-10-5-3-9(4-6-10)11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
• InChIKey: APCMOTIDHJISLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxyethoxy)benzoic acid
• IUPAC Traditional name: 4-(2-ethoxyethoxy)benzoic acid
• Synonyms: 4-(2-Ethoxyethoxy)benzoic acid

Database IDs

• CAS Number: 40782-64-7
• MDL Number: MFCD08134357
• PubChem SID: 160985154
• PubChem CID: 13134736

CALCULATED PROPERTIES

• Acid pKa: 4.3592496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6136866
• LogD (pH = 7.4): -1.136087
• Log P: 1.7829899
• Molar Refractivity: 55.5695 cm^3
• Polarizability: 21.41601 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