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

• ChemBase ID: 37327
• Molecular Formular: C15H12Cl2O4
• Molecular Mass: 327.15938
• Monoisotopic Mass: 326.01126422
• SMILES: c1cc(c(c(c1)OC)OCc1ccc(cc1Cl)Cl)C(=O)O
• Canonical SMILES: COc1cccc(c1OCc1ccc(cc1Cl)Cl)C(=O)O
• InChI: InChI=1S/C15H12Cl2O4/c1-20-13-4-2-3-11(15(18)19)14(13)21-8-9-5-6-10(16)7-12(9)17/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: JLKDMNKYHBKWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05039694
• PubChem SID: 161000634
• PubChem CID: 4769647

CALCULATED PROPERTIES

• Acid pKa: 3.47595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2332644
• LogD (pH = 7.4): 0.86561924
• Log P: 4.248049
• Molar Refractivity: 80.4628 cm^3
• Polarizability: 31.110132 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false