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

• ChemBase ID: 64095
• Molecular Formular: C4H2BrNOS
• Molecular Mass: 192.03378
• Monoisotopic Mass: 190.90404669
• SMILES: n1c(csc1C=O)Br
• Canonical SMILES: Brc1csc(n1)C=O
• InChI: InChI=1S/C4H2BrNOS/c5-3-2-8-4(1-7)6-3/h1-2H
• InChIKey: JDUXMFGFGCJNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-1,3-thiazole-2-carbaldehyde
• Synonyms: 2-Formyl-4-bromo-1,3-thiazole; 4-Bromo-1,3-thiazole-2-carboxaldehyde; 4-Bromo-2-formylthiazole; 4-Bromothiazole-2-carbaldehyde; 4-Bromothiazole-2-carboxaldehyde; 2-Bromothiazole-4-carbaldehyde; 4-Bromo-2-formylthiazole; 4-溴-2-醛基噻唑; 4-溴噻唑-2-甲醛; 2-溴-5-甲醛基噻唑

Database IDs

• CAS Number: 14527-41-4; 5198-80-1; 167366-05-4
• MDL Number: MFCD06660122; MFCD04115726
• PubChem SID: 162029834
• PubChem CID: 2763187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9850532
• LogD (pH = 7.4): 1.9850533
• Log P: 1.9850533
• Molar Refractivity: 35.7794 cm^3
• Polarizability: 13.244019 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °C; 66-70°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C4H2BrNOS

DETAILS

Sigma Aldrich - 699284

Packaging
1 g in glass bottle