3,5-dichloro-4-propoxybenzoic acid

• ChemBase ID: 101964
• Molecular Formular: C10H10Cl2O3
• Molecular Mass: 249.0906
• Monoisotopic Mass: 248.00069954
• SMILES: c1(c(cc(C(=O)O)cc1Cl)Cl)OCCC
• Canonical SMILES: CCCOc1c(Cl)cc(cc1Cl)C(=O)O
• InChI: InChI=1S/C10H10Cl2O3/c1-2-3-15-9-7(11)4-6(10(13)14)5-8(9)12/h4-5H,2-3H2,1H3,(H,13,14)
• InChIKey: IMSKTSQBDRLEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-propoxybenzoic acid
• IUPAC Traditional name: 3,5-dichloro-4-propoxybenzoic acid
• Synonyms: 3,5-dichloro-4-propoxybenzoic acid

Database IDs

• CAS Number: 41490-09-9
• MDL Number: MFCD00662588
• PubChem SID: 162089527
• PubChem CID: 2743076

CALCULATED PROPERTIES

• Acid pKa: 4.0350127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0846806
• LogD (pH = 7.4): 0.42193305
• Log P: 3.5605772
• Molar Refractivity: 58.6596 cm^3
• Polarizability: 22.764236 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%