2,4-dichloro-1,3-thiazole

• ChemBase ID: 43808
• Molecular Formular: C3HCl2NS
• Molecular Mass: 154.01774
• Monoisotopic Mass: 152.9206754
• SMILES: n1c(scc1Cl)Cl
• Canonical SMILES: Clc1scc(n1)Cl
• InChI: InChI=1S/C3HCl2NS/c4-2-1-7-3(5)6-2/h1H
• InChIKey: ICETWLGKJXCIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1,3-thiazole
• IUPAC Traditional name: 2,4-dichloro-1,3-thiazole
• Synonyms: 2,4-Dichlorothiazole; 2,4-Dichloro-1,3-thiazole

Database IDs

• CAS Number: 4175-76-2
• MDL Number: MFCD08691358
• PubChem SID: 162048571
• PubChem CID: 12333155

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3702748
• LogD (pH = 7.4): 2.3702748
• Log P: 2.3702748
• Molar Refractivity: 32.1584 cm^3
• Polarizability: 12.242207 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C; LMS °C
• Hydrophobicity(logP): 1.979

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%