2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl chloride

• ChemBase ID: 297258
• Molecular Formular: C9H12ClNOS
• Molecular Mass: 217.71568
• Monoisotopic Mass: 217.03281269
• SMILES: C(C)(C)(C)c1sc(c(n1)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc(nc1C)C(C)(C)C
• InChI: InChI=1S/C9H12ClNOS/c1-5-6(7(10)12)13-8(11-5)9(2,3)4/h1-4H3
• InChIKey: NLCMINPHNHWHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl chloride
• IUPAC Traditional name: 2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl chloride
• Synonyms: 2-tert-Butyl-4-methylthiazole-5-carbonyl chloride; 2-叔丁基-4-甲基噻唑-5-酰氯

Database IDs

• MDL Number: MFCD20040119
• PubChem SID: 180682789
• PubChem CID: 73995170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.009343
• LogD (pH = 7.4): 3.0093617
• Log P: 3.009362
• Molar Refractivity: 54.8998 cm^3
• Polarizability: 20.98271 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69°C/0.75mm

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%