1,3-thiazole-2-carbaldehyde

• ChemBase ID: 63747
• Molecular Formular: C4H3NOS
• Molecular Mass: 113.13772
• Monoisotopic Mass: 112.99353472
• SMILES: n1c(scc1)C=O
• Canonical SMILES: O=Cc1nccs1
• InChI: InChI=1S/C4H3NOS/c6-3-4-5-1-2-7-4/h1-3H
• InChIKey: ZGTFNNUASMWGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 1,3-thiazole-2-carbaldehyde
• Synonyms: 2-Thiazolecarboxaldehyde; 1,3-thiazole-2-carbaldehyde; 2-Formyl-1,3-thiazole; 1,3-Thiazole-2-carboxaldehyde 95+%; 2-Thiazolecarboxaldehyde; Thiazole-2-carboxaldehyde; 2-醛基噻唑

Database IDs

• CAS Number: 10200-59-6
• MDL Number: MFCD00142924
• PubChem SID: 162029486; 24866433
• PubChem CID: 2734903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0107718
• LogD (pH = 7.4): 1.0107785
• Log P: 1.0107787
• Molar Refractivity: 27.3144 cm^3
• Polarizability: 10.094088 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-63 °C/15 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C
• Density: 1.288 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.574(lit.)
• Hydrophobicity(logP): 0.41

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H3NOS

DETAILS

Sigma Aldrich - 422460

Application
Useful building block for taxane analogs.1
Packaging
1 g in glass bottle