4-[(2,6-dichlorophenyl)methoxy]-3-ethoxybenzoic acid

• ChemBase ID: 37281
• Molecular Formular: C16H14Cl2O4
• Molecular Mass: 341.18596
• Monoisotopic Mass: 340.02691429
• SMILES: c1cc(cc(c1OCc1c(cccc1Cl)Cl)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1OCc1c(Cl)cccc1Cl)C(=O)O
• InChI: InChI=1S/C16H14Cl2O4/c1-2-21-15-8-10(16(19)20)6-7-14(15)22-9-11-12(17)4-3-5-13(11)18/h3-8H,2,9H2,1H3,(H,19,20)
• InChIKey: ZUZCCTJGOSZCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dichlorophenyl)methoxy]-3-ethoxybenzoic acid
• IUPAC Traditional name: 4-[(2,6-dichlorophenyl)methoxy]-3-ethoxybenzoic acid
• Synonyms: 4-[(2,6-Dichlorobenzyl)oxy]-3-ethoxybenzoic acid

Database IDs

• MDL Number: MFCD12028126
• PubChem SID: 161000588
• PubChem CID: 25220492

CALCULATED PROPERTIES

• Acid pKa: 4.131915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2215362
• LogD (pH = 7.4): 1.5262508
• Log P: 4.6048565
• Molar Refractivity: 85.2114 cm^3
• Polarizability: 32.94106 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