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

• ChemBase ID: 124052
• Molecular Formular: C4H4ClNS
• Molecular Mass: 133.59926
• Monoisotopic Mass: 132.97529781
• SMILES: c1(ncc(s1)C)Cl
• Canonical SMILES: Cc1cnc(s1)Cl
• InChI: InChI=1S/C4H4ClNS/c1-3-2-6-4(5)7-3/h2H,1H3
• InChIKey: RTEUDRWHKUPKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methyl-1,3-thiazole
• IUPAC Traditional name: 2-chloro-5-methyl-1,3-thiazole
• Synonyms: 2-chloro-5-methylthiazole

Database IDs

• CAS Number: 33342-65-3
• MDL Number: MFCD03265390
• PubChem SID: 162218405
• PubChem CID: 10997083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1918848
• LogD (pH = 7.4): 2.1919134
• Log P: 2.1919138
• Molar Refractivity: 31.3486 cm^3
• Polarizability: 11.925954 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%