2-bromo-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 64111
• Molecular Formular: C4H2BrNOS
• Molecular Mass: 192.03378
• Monoisotopic Mass: 190.90404669
• SMILES: n1c(scc1C=O)Br
• Canonical SMILES: Brc1nc(cs1)C=O
• InChI: InChI=1S/C4H2BrNOS/c5-4-6-3(1-7)2-8-4/h1-2H
• InChIKey: MNQVIZWWCRPZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-bromo-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-Bromo-4-formylthiazole; 2-Bromo-4-formyl-1,3-thiazole; 2-Bromo-1,3-thiazole-4-carboxaldehyde; 2-bromo-1,3-thiazole-4-carbaldehyde

Database IDs

• CAS Number: 5198-80-1
• MDL Number: MFCD04115726
• PubChem SID: 162029850
• PubChem CID: 17750433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.083151
• LogD (pH = 7.4): 2.083151
• Log P: 2.083151
• Molar Refractivity: 35.09 cm^3
• Polarizability: 13.269273 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C; 128-131°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT, LIGHT SENSITIVE, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 97%; 98%