3,5-dichloro-2,6-dimethoxybenzoic acid

• ChemBase ID: 79150
• Molecular Formular: C9H8Cl2O4
• Molecular Mass: 251.06342
• Monoisotopic Mass: 249.9799641
• SMILES: O=C(c1c(c(cc(c1OC)Cl)Cl)OC)O
• Canonical SMILES: COc1c(Cl)cc(c(c1C(=O)O)OC)Cl
• InChI: InChI=1S/C9H8Cl2O4/c1-14-7-4(10)3-5(11)8(15-2)6(7)9(12)13/h3H,1-2H3,(H,12,13)
• InChIKey: JPIAALCEQSLBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2,6-dimethoxybenzoic acid
• IUPAC Traditional name: 3,5-dichloro-2,6-dimethoxybenzoic acid
• Synonyms: 3,5-Dichloro-2,6-dimethoxybenzoic acid

Database IDs

• CAS Number: 73219-91-7
• MDL Number: MFCD00173910
• PubChem SID: 162043913
• PubChem CID: 2774750

CALCULATED PROPERTIES

• Acid pKa: 2.9976344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.058842245
• LogD (pH = 7.4): -0.95129675
• Log P: 2.5235755
• Molar Refractivity: 55.8502 cm^3
• Polarizability: 21.692 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%