2-(chloromethyl)-4,5-dimethyl-1,3-thiazole

• ChemBase ID: 136357
• Molecular Formular: C6H8ClNS
• Molecular Mass: 161.65242
• Monoisotopic Mass: 161.00659794
• SMILES: Cc1c(sc(n1)CCl)C
• Canonical SMILES: ClCc1sc(c(n1)C)C
• InChI: InChI=1S/C6H8ClNS/c1-4-5(2)9-6(3-7)8-4/h3H2,1-2H3
• InChIKey: HZAMXRLIALOFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4,5-dimethyl-1,3-thiazole
• IUPAC Traditional name: 2-(chloromethyl)-4,5-dimethyl-1,3-thiazole
• Synonyms: 2-(Chloromethyl)-4,5-dimethyl-1,3-thiazole; 2-(chloromethyl)-4,5-dimethyl-1,3-thiazole

Database IDs

• CAS Number: 741195-86-8
• MDL Number: MFCD12198470
• PubChem SID: 162230627
• PubChem CID: 44141728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0690846
• LogD (pH = 7.4): 2.0696707
• Log P: 2.069678
• Molar Refractivity: 40.1081 cm^3
• Polarizability: 15.337393 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H8ClNS

DETAILS

Sigma Aldrich - CBR00175

Other Notes
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Legal Information
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