2-chloro-5-phenyl-1,3-thiazole

• ChemBase ID: 285225
• Molecular Formular: C9H6ClNS
• Molecular Mass: 195.66864
• Monoisotopic Mass: 194.99094788
• SMILES: s1c(ncc1c1ccccc1)Cl
• Canonical SMILES: Clc1ncc(s1)c1ccccc1
• InChI: InChI=1S/C9H6ClNS/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: UNVPEJONCUTPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-chloro-5-phenyl-1,3-thiazole
• Synonyms: 2-chloro-5-phenyl-1,3-thiazole; 2-CHLORO-5-PHENYLTHIAZOLE

Database IDs

• CAS Number: 329794-40-3
• MDL Number: MFCD08236828
• PubChem SID: 180670756
• PubChem CID: 21788840

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.1899843
• Log P: 3.1899843
• Molar Refractivity: 51.2126 cm^3
• Polarizability: 21.037012 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1899781

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 3.346

Product Information

• Purity: 95%; 98%