2-(2-chlorophenyl)-1,3-thiazolidine

• ChemBase ID: 12706
• Molecular Formular: C9H10ClNS
• Molecular Mass: 199.7004
• Monoisotopic Mass: 199.02224801
• SMILES: C1NC(SC1)c1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1C1NCCS1
• InChI: InChI=1S/C9H10ClNS/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h1-4,9,11H,5-6H2
• InChIKey: KRHLVQZFBQEBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(2-chlorophenyl)-1,3-thiazolidine
• Synonyms: 2-(2-Chloro-phenyl)-thiazolidine

Database IDs

• CAS Number: 67189-26-8
• MDL Number: MFCD00222815
• PubChem SID: 160976013
• PubChem CID: 2771065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9882924
• LogD (pH = 7.4): 2.4780552
• Log P: 2.6943228
• Molar Refractivity: 54.2463 cm^3
• Polarizability: 21.579218 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.677

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%