2,4-dichloro-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 64262
• Molecular Formular: C4HCl2NOS
• Molecular Mass: 182.02784
• Monoisotopic Mass: 180.91559002
• SMILES: n1c(c(sc1Cl)C=O)Cl
• Canonical SMILES: O=Cc1sc(nc1Cl)Cl
• InChI: InChI=1S/C4HCl2NOS/c5-3-2(1-8)9-4(6)7-3/h1H
• InChIKey: CFEKBKCGPASOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2,4-dichloro-1,3-thiazole-5-carbaldehyde
• Synonyms: 2,4-Dichloro-5-formyl-1,3-thiazole; 2,4-Dichloro-1,3-thiazole-5-carboxaldehyde; 2,4-Dichloro-thiazole-5-carbaldehyde; 2,4-Dichlorothiazole-5-carboxaldehyde; 2,4-Dichloro-5-thiazolecarboxaldehyde; 2,4-Dichloro-5-formylthiazole; 2,4-Dichloro-5-thiazolecarboxaldehyde; 2,4-Dichlorothiazole-5-carboxaldehyde; 2,4-dichloro-1,3-thiazole-5-carbaldehyde; 2,4-二氯噻唑-5-甲醛

Database IDs

• CAS Number: 92972-48-0
• MDL Number: MFCD00793013
• PubChem SID: 162030001
• PubChem CID: 1488672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2152166
• LogD (pH = 7.4): 2.2152166
• Log P: 2.2152166
• Molar Refractivity: 38.5265 cm^3
• Polarizability: 14.245218 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C; 47-53 °C; 47-53°C; 48-49°C
• Boiling Point: 180°C/20mm
• Flash Point: >110 °C; >110°C; >230 °F
• Partition Coefficient: 2.609
• Hydrophobicity(logP): 1.861

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C4HCl2NOS

DETAILS

Sigma Aldrich - 724300

Packaging
1 g in glass bottle

Toronto Research Chemicals - D435925

Used in the synthesis of some novel thiazolidine-2,4-dione derivatives having antimicrobial activity.

REFERENCES

• Colca, J., et al.: J. Biol. Chem., 278, 21972 (2003)
• Galimand, M., et al.: Antimicrob. Agents Chemother., 47, 2565 (2003)
• Rostom, S., et al.: Bioorg. Med. Chem., 17, 882 (2003)