2,4-dichloro-5-(methylsulfanyl)benzoic acid

• ChemBase ID: 237633
• Molecular Formular: C8H6Cl2O2S
• Molecular Mass: 237.10304
• Monoisotopic Mass: 235.94655579
• SMILES: c1(c(cc(c(c1)SC)Cl)Cl)C(=O)O
• Canonical SMILES: CSc1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C8H6Cl2O2S/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12)
• InChIKey: OLEVMMVZQSLUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-(methylsulfanyl)benzoic acid
• Synonyms: 2,4-dichloro-5-(methylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD22375241
• PubChem SID: 164293543
• PubChem CID: 71755969

CALCULATED PROPERTIES

• Acid pKa: 2.968558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9759902
• LogD (pH = 7.4): -0.011071856
• Log P: 3.4671352
• Molar Refractivity: 55.6827 cm^3
• Polarizability: 21.427168 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 3.474

Product Information

• Purity: 95%