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

• ChemBase ID: 90305
• Molecular Formular: C4H2ClNOS
• Molecular Mass: 147.58278
• Monoisotopic Mass: 146.95456237
• SMILES: n1c(sc(c1)Cl)C=O
• Canonical SMILES: Clc1cnc(s1)C=O
• InChI: InChI=1S/C4H2ClNOS/c5-3-1-6-4(2-7)8-3/h1-2H
• InChIKey: ROLHZJVHOWFADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 5-chloro-1,3-thiazole-2-carbaldehyde
• Synonyms: 5-Chloro-1,3-thiazole-2-carboxaldehyde

Database IDs

• PubChem SID: 162104768
• PubChem CID: 44119612

CALCULATED PROPERTIES

• Log P: 1.7808193
• Molar Refractivity: 31.2791 cm^3
• Polarizability: 12.136594 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7808186
• LogD (pH = 7.4): 1.7808193

PROPERTIES

Safety Information

• Storage Warning: Irritant