2-chloro-4-methyl-1,3-thiazole

• ChemBase ID: 254032
• Molecular Formular: C4H4ClNS
• Molecular Mass: 133.59926
• Monoisotopic Mass: 132.97529781
• SMILES: n1c(scc1C)Cl
• Canonical SMILES: Cc1csc(n1)Cl
• InChI: InChI=1S/C4H4ClNS/c1-3-2-7-4(5)6-3/h2H,1H3
• InChIKey: SYDUUJIIXIOTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-1,3-thiazole
• IUPAC Traditional name: 2-chloro-4-methyl-1,3-thiazole
• Synonyms: 2-Chloro-4-methylthiazole; 2-chloro-4-methyl-1,3-thiazole

Database IDs

• CAS Number: 26847-01-8
• MDL Number: MFCD00051033
• PubChem SID: 164309942
• PubChem CID: 3015328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6774174
• LogD (pH = 7.4): 1.677423
• Log P: 1.6774231
• Molar Refractivity: 30.8838 cm^3
• Polarizability: 11.925889 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.747

Product Information

• Purity: 95%; 95+%; 97%