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

• ChemBase ID: 64289
• Molecular Formular: C4H2ClNOS
• Molecular Mass: 147.58278
• Monoisotopic Mass: 146.95456237
• SMILES: n1c(scc1C=O)Cl
• Canonical SMILES: Clc1nc(cs1)C=O
• InChI: InChI=1S/C4H2ClNOS/c5-4-6-3(1-7)2-8-4/h1-2H
• InChIKey: JGIIXKZUXXDKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5198-79-8
• MDL Number: MFCD09702023
• PubChem SID: 162030028
• PubChem CID: 26599155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9330983
• LogD (pH = 7.4): 1.9330984
• Log P: 1.9330984
• Molar Refractivity: 32.4911 cm^3
• Polarizability: 12.171061 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-105°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%