methyl 2-{[(2,4-dichlorophenyl)methyl]sulfanyl}benzoate

• ChemBase ID: 40087
• Molecular Formular: C15H12Cl2O2S
• Molecular Mass: 327.22558
• Monoisotopic Mass: 325.99350598
• SMILES: c1(C(=O)OC)c(SCc2c(cc(cc2)Cl)Cl)cccc1
• Canonical SMILES: COC(=O)c1ccccc1SCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H12Cl2O2S/c1-19-15(18)12-4-2-3-5-14(12)20-9-10-6-7-11(16)8-13(10)17/h2-8H,9H2,1H3
• InChIKey: QZBBYQAFZKOHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2,4-dichlorophenyl)methyl]sulfanyl}benzoate
• IUPAC Traditional name: methyl 2-{[(2,4-dichlorophenyl)methyl]sulfanyl}benzoate
• Synonyms: methyl 2-[(2,4-dichlorobenzyl)sulfanyl]benzenecarboxylate; Methyl 2-[(2,4-dichlorobenzyl)sulfanyl]-benzenecarboxylate

Database IDs

• MDL Number: MFCD03001231
• PubChem SID: 162044850
• PubChem CID: 2763383

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4337244
• LogD (pH = 7.4): 5.4337244
• Log P: 5.4337244
• Molar Refractivity: 85.1136 cm^3
• Polarizability: 32.98219 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114 - 117 °C; 114-117°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%