2-[(2,6-dichlorophenyl)methoxy]benzoic acid

• ChemBase ID: 37273
• Molecular Formular: C14H10Cl2O3
• Molecular Mass: 297.1334
• Monoisotopic Mass: 296.00069954
• SMILES: c1cc(c(cc1)OCc1c(cccc1Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H10Cl2O3/c15-11-5-3-6-12(16)10(11)8-19-13-7-2-1-4-9(13)14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: QLLWQACDCKPXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09703870
• PubChem SID: 161000580
• PubChem CID: 20984511

CALCULATED PROPERTIES

• Acid pKa: 3.7103808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6169422
• LogD (pH = 7.4): 1.1044586
• Log P: 4.4057198
• Molar Refractivity: 73.9996 cm^3
• Polarizability: 28.565403 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false