3-(2-chlorophenoxymethyl)-4-methoxybenzoic acid

• ChemBase ID: 71770
• Molecular Formular: C15H13ClO4
• Molecular Mass: 292.71432
• Monoisotopic Mass: 292.05023658
• SMILES: c1cc(c(cc1C(=O)O)COc1ccccc1Cl)OC
• Canonical SMILES: COc1ccc(cc1COc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C15H13ClO4/c1-19-13-7-6-10(15(17)18)8-11(13)9-20-14-5-3-2-4-12(14)16/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: LNHCWXCPJJADAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenoxymethyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(2-chlorophenoxymethyl)-4-methoxybenzoic acid
• Synonyms: 3-[(2-Chlorophenoxy)methyl]-4-methoxybenzoic acid

Database IDs

• PubChem SID: 162103702
• PubChem CID: 842787

CALCULATED PROPERTIES

• Acid pKa: 4.312296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4309607
• LogD (pH = 7.4): 0.6899969
• Log P: 3.6440039
• Molar Refractivity: 75.658 cm^3
• Polarizability: 29.195961 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT