5-chloro-4-methyl-1,2,3-thiadiazole

• ChemBase ID: 41592
• Molecular Formular: C3H3ClN2S
• Molecular Mass: 134.58732
• Monoisotopic Mass: 133.97054679
• SMILES: c1(c(nns1)C)Cl
• Canonical SMILES: Cc1nnsc1Cl
• InChI: InChI=1S/C3H3ClN2S/c1-2-3(4)7-6-5-2/h1H3
• InChIKey: RRQBJFBRLOWLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methyl-1,2,3-thiadiazole
• IUPAC Traditional name: 5-chloro-4-methyl-1,2,3-thiadiazole
• Synonyms: 5-Chloro-4-methyl-1,2,3-thiadiazole

Database IDs

• CAS Number: 53645-99-1
• MDL Number: MFCD00202055
• PubChem SID: 162046355
• PubChem CID: 1478445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4633936
• LogD (pH = 7.4): 1.4633943
• Log P: 1.4633943
• Molar Refractivity: 28.9122 cm^3
• Polarizability: 11.131343 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%