2-bromo-5-methyl-4-phenyl-1,3-thiazole

• ChemBase ID: 298053
• Molecular Formular: C10H8BrNS
• Molecular Mass: 254.14622
• Monoisotopic Mass: 252.95608226
• SMILES: Cc1c(nc(s1)Br)c1ccccc1
• Canonical SMILES: Brc1sc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C10H8BrNS/c1-7-9(12-10(11)13-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: RNOQQISGUQUJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methyl-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-bromo-5-methyl-4-phenyl-1,3-thiazole
• Synonyms: 2-Bromo-5-methyl-4-phenylthiazole; 2-溴-5-甲基-4-苯基噻唑

Database IDs

• MDL Number: MFCD11220230
• PubChem SID: 180683584
• PubChem CID: 49651940

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3750386
• LogD (pH = 7.4): 4.375042
• Log P: 4.3750424
• Molar Refractivity: 58.7117 cm^3
• Polarizability: 23.61155 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%