2-(butan-2-yl)-4,5-dimethyl-2,5-dihydro-1,3-thiazole

• ChemBase ID: 296344
• Molecular Formular: C9H17NS
• Molecular Mass: 171.30298
• Monoisotopic Mass: 171.10817055
• SMILES: CCC(C)C1N=C(C(S1)C)C
• Canonical SMILES: CCC(C1N=C(C(S1)C)C)C
• InChI: InChI=1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
• InChIKey: FLBOQJFNAYJWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)-4,5-dimethyl-2,5-dihydro-1,3-thiazole
• IUPAC Traditional name: 4,5-dimethyl-2-(sec-butyl)-2,5-dihydro-1,3-thiazole
• Synonyms: 2-sec-Butyl-4,5-dimethyl-3-thiazoline; 2-仲-丁基-4,5-二甲基-3-二氢噻唑

Database IDs

• CAS Number: 65894-82-8
• EC Number: 265-968-0
• MDL Number: MFCD01680858
• PubChem SID: 180681875
• PubChem CID: 5362564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6853116
• LogD (pH = 7.4): 2.8629832
• Log P: 2.8657916
• Molar Refractivity: 51.5327 cm^3
• Polarizability: 20.387423 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71.00°C/4.00mm
• Flash Point: >70°C(158°F)
• Density: 1.000
• Refractive Index: 1.4920

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H303
• GHS Precautionary statements: P312

Product Information

• Purity: 98%