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

• ChemBase ID: 118086
• Molecular Formular: C7H10BrNS
• Molecular Mass: 220.13
• Monoisotopic Mass: 218.97173233
• SMILES: n1c(csc1Br)C(C)(C)C
• Canonical SMILES: CC(c1csc(n1)Br)(C)C
• InChI: InChI=1S/C7H10BrNS/c1-7(2,3)5-4-10-6(8)9-5/h4H,1-3H3
• InChIKey: ILKZEOZQPGBUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-tert-butyl-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-tert-butyl-1,3-thiazole
• Synonyms: 2-Bromo-4-(1,1-dimethylethyl)thiazole; 2-Bromo-4-tert-butylthiazole; 2-bromo-4-tert-butyl-1,3-thiazole

Database IDs

• CAS Number: 873075-54-8
• MDL Number: MFCD09965543
• PubChem SID: 162090021
• PubChem CID: 42281873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6270084
• LogD (pH = 7.4): 3.6270123
• Log P: 3.6270123
• Molar Refractivity: 47.1851 cm^3
• Polarizability: 18.359718 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 98 °C
• Density: 1.383 g/mL at 25 °C
• Refractive Index: n20/D 1.539
• Partition Coefficient: 3.097

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H10BrNS

DETAILS

Sigma Aldrich - 724122

Packaging
1 g in glass bottle