2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile

• ChemBase ID: 292515
• Molecular Formular: C10H5ClN2S
• Molecular Mass: 220.6781
• Monoisotopic Mass: 219.98619685
• SMILES: Clc1ccc(cc1)c1ncc(s1)C#N
• Canonical SMILES: N#Cc1cnc(s1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H5ClN2S/c11-8-3-1-7(2-4-8)10-13-6-9(5-12)14-10/h1-4,6H
• InChIKey: XHMCFGBBLUCMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile
• Synonyms: 2-(4-Chlorophenyl)thiazole-5-carbonitrile

Database IDs

• CAS Number: 1369251-28-4
• PubChem SID: 180678046
• PubChem CID: 70701041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2493854
• LogD (pH = 7.4): 3.2493892
• Log P: 3.2493892
• Molar Refractivity: 66.6785 cm^3
• Polarizability: 22.103262 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%