4-(chloromethyl)-2-methyl-1,3-thiazole

• ChemBase ID: 86520
• Molecular Formular: C5H6ClNS
• Molecular Mass: 147.62584
• Monoisotopic Mass: 146.99094788
• SMILES: n1c(scc1CCl)C
• Canonical SMILES: Cc1nc(cs1)CCl
• InChI: InChI=1S/C5H6ClNS/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3
• InChIKey: AQBBZYVPKBIILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77470-53-2; 39238-07-8
• MDL Number: MFCD00067725; MFCD00051642
• PubChem SID: 162073636
• PubChem CID: 736341

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4228355
• LogD (pH = 7.4): 1.4238049
• Log P: 1.4238173
• Molar Refractivity: 35.0518 cm^3
• Polarizability: 13.589625 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.196

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 97%; 98%
• Salt Data: HCl