3-(2,3-dichlorophenoxymethyl)-4-methoxybenzoic acid

• ChemBase ID: 71771
• Molecular Formular: C15H12Cl2O4
• Molecular Mass: 327.15938
• Monoisotopic Mass: 326.01126422
• SMILES: c1cc(c(cc1C(=O)O)COc1cccc(c1Cl)Cl)OC
• Canonical SMILES: COc1ccc(cc1COc1cccc(c1Cl)Cl)C(=O)O
• InChI: InChI=1S/C15H12Cl2O4/c1-20-12-6-5-9(15(18)19)7-10(12)8-21-13-4-2-3-11(16)14(13)17/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: NONUROIRQJYEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dichlorophenoxymethyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(2,3-dichlorophenoxymethyl)-4-methoxybenzoic acid
• Synonyms: 3-[(2,3-Dichlorophenoxy)methyl]-4-methoxybenzoic acid

Database IDs

• PubChem SID: 162103824
• PubChem CID: 842785

CALCULATED PROPERTIES

• Acid pKa: 4.312296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0350053
• LogD (pH = 7.4): 1.2940415
• Log P: 4.248049
• Molar Refractivity: 80.4628 cm^3
• Polarizability: 31.149523 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT