2-(chloromethyl)-4-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 813727
• Molecular Formular: C7H10ClNS
• Molecular Mass: 175.679
• Monoisotopic Mass: 175.02224801
• SMILES: s1c(nc(c1)C(C)C)CCl
• Canonical SMILES: ClCc1scc(n1)C(C)C
• InChI: InChI=1S/C7H10ClNS/c1-5(2)6-4-10-7(3-8)9-6/h4-5H,3H2,1-2H3
• InChIKey: TYAQAJHTSFPCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(chloromethyl)-4-isopropyl-1,3-thiazole
• Synonyms: 2-(chloromethyl)-4-isopropylthiazole

Database IDs

• CAS Number: 153493-64-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.667235
• LogD (pH = 7.4): 2.6673381
• Log P: 2.6673393
• Molar Refractivity: 44.2532 cm^3
• Polarizability: 17.240211 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%