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

• ChemBase ID: 64098
• Molecular Formular: C7H10ClNS
• Molecular Mass: 175.679
• Monoisotopic Mass: 175.02224801
• SMILES: n1c(scc1CCl)C(C)C
• Canonical SMILES: ClCc1csc(n1)C(C)C
• InChI: InChI=1S/C7H10ClNS/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,3H2,1-2H3
• InChIKey: YGTDRZIMYRYHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40516-57-2
• MDL Number: MFCD06660126
• PubChem SID: 162029837
• PubChem CID: 2763193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6667454
• LogD (pH = 7.4): 2.667332
• Log P: 2.6673393
• Molar Refractivity: 44.2532 cm^3
• Polarizability: 17.240047 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.475

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%