2-chloro-4-(4-methylphenyl)-1,3-thiazole

• ChemBase ID: 235376
• Molecular Formular: C10H8ClNS
• Molecular Mass: 209.69522
• Monoisotopic Mass: 209.00659794
• SMILES: n1c(csc1Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1csc(n1)Cl
• InChI: InChI=1S/C10H8ClNS/c1-7-2-4-8(5-3-7)9-6-13-10(11)12-9/h2-6H,1H3
• InChIKey: ILSSCCSGGFYZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4-methylphenyl)-1,3-thiazole
• IUPAC Traditional name: 2-chloro-4-(4-methylphenyl)-1,3-thiazole
• Synonyms: 2-chloro-4-(4-methylphenyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD00728789
• PubChem SID: 164291286
• PubChem CID: 12471426

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0925493
• LogD (pH = 7.4): 4.09255
• Log P: 4.09255
• Molar Refractivity: 56.0977 cm^3
• Polarizability: 22.795221 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.845

Product Information

• Purity: 95%