4-tert-butyl-2-(chloromethyl)-1,3-thiazole

• ChemBase ID: 237084
• Molecular Formular: C8H12ClNS
• Molecular Mass: 189.70558
• Monoisotopic Mass: 189.03789807
• SMILES: n1c(csc1CCl)C(C)(C)C
• Canonical SMILES: ClCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C8H12ClNS/c1-8(2,3)6-5-11-7(4-9)10-6/h5H,4H2,1-3H3
• InChIKey: VDDNJXBCUCGCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-(chloromethyl)-1,3-thiazole
• IUPAC Traditional name: 4-tert-butyl-2-(chloromethyl)-1,3-thiazole
• Synonyms: 4-tert-butyl-2-(chloromethyl)-1,3-thiazole; 4-tert-butyl-2-(chloromethyl)thiazole

Database IDs

• CAS Number: 170881-59-1
• MDL Number: MFCD13189373
• PubChem SID: 164292994
• PubChem CID: 46784834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2232654
• LogD (pH = 7.4): 3.2233527
• Log P: 3.2233536
• Molar Refractivity: 48.7542 cm^3
• Polarizability: 19.070526 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.874

Product Information

• Purity: 95%; 98%