4-chloro-1,3-thiazole

• ChemBase ID: 66755
• Molecular Formular: C3H2ClNS
• Molecular Mass: 119.57268
• Monoisotopic Mass: 118.95964775
• SMILES: s1cnc(c1)Cl
• Canonical SMILES: Clc1cscn1
• InChI: InChI=1S/C3H2ClNS/c4-3-1-6-2-5-3/h1-2H
• InChIKey: DLRXEPREUKUZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-thiazole
• IUPAC Traditional name: 4-chloro-1,3-thiazole
• Synonyms: 4-Chlorothiazole; 4-Chlorothiazole

Database IDs

• CAS Number: 4175-72-8
• MDL Number: MFCD09038604
• PubChem SID: 162032491
• PubChem CID: 13517394

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4562585
• LogD (pH = 7.4): 1.4562604
• Log P: 1.4562604
• Molar Refractivity: 27.1325 cm^3
• Polarizability: 10.150059 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%