4-tert-butyl-2-methyl-1,3-thiazole

• ChemBase ID: 89744
• Molecular Formular: C8H13NS
• Molecular Mass: 155.26052
• Monoisotopic Mass: 155.07687042
• SMILES: n1c(C)scc1C(C)(C)C
• Canonical SMILES: Cc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C8H13NS/c1-6-9-7(5-10-6)8(2,3)4/h5H,1-4H3
• InChIKey: IHLQWPDUYYFCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-tert-butyl-2-methyl-1,3-thiazole
• Synonyms: 4-tert-Butyl-2-methylthiazole; 4-tert-Butyl-2-methylthiazole; 4-叔丁基-2-甲基噻唑

Database IDs

• CAS Number: 15679-11-5
• MDL Number: MFCD00051643
• PubChem SID: 162076600
• PubChem CID: 2735687

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6837897
• LogD (pH = 7.4): 2.685982
• Log P: 2.68601
• Molar Refractivity: 44.001 cm^3
• Polarizability: 17.139715 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108°C/70mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%