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

• ChemBase ID: 61682
• Molecular Formular: C4H2ClNOS
• Molecular Mass: 147.58278
• Monoisotopic Mass: 146.95456237
• SMILES: c1(c(ncs1)Cl)C=O
• Canonical SMILES: Clc1ncsc1C=O
• InChI: InChI=1S/C4H2ClNOS/c5-4-3(1-7)8-2-6-4/h1-2H
• InChIKey: GJTWEAFBOIYNLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Chlorothiazole-5-carboxaldehyde; 4-Chloro-1,3-thiazole-5-carbaldehyde

Database IDs

• CAS Number: 104146-17-0
• MDL Number: MFCD09837291
• PubChem SID: 162027423
• PubChem CID: 14501317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.301202
• LogD (pH = 7.4): 1.3012022
• Log P: 1.3012022
• Molar Refractivity: 33.5006 cm^3
• Polarizability: 12.14416 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 54 °C; 53-54°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%