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

• ChemBase ID: 230695
• Molecular Formular: C15H12Cl2O4
• Molecular Mass: 327.15938
• Monoisotopic Mass: 326.01126422
• SMILES: C(=O)(c1cc(c(OCc2c(cc(cc2)Cl)Cl)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1Cl)Cl)C(=O)O
• InChI: InChI=1S/C15H12Cl2O4/c1-20-14-6-9(15(18)19)3-5-13(14)21-8-10-2-4-11(16)7-12(10)17/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: NVHDYMQROKRTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoic acid
• IUPAC Traditional name: 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoic acid
• Synonyms: 4-(2,4-Dichloro-benzyloxy)-3-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03550302
• PubChem SID: 164286605
• PubChem CID: 2339323

CALCULATED PROPERTIES

• Acid pKa: 4.1327415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8655148
• LogD (pH = 7.4): 1.1699762
• Log P: 4.248049
• Molar Refractivity: 80.4628 cm^3
• Polarizability: 31.107492 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.859

Product Information

• Purity: 95%