ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate

• ChemBase ID: 68154
• Molecular Formular: C5H5ClN2O2S
• Molecular Mass: 192.6234
• Monoisotopic Mass: 191.97602609
• SMILES: s1c(nnc1Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)Cl
• InChI: InChI=1S/C5H5ClN2O2S/c1-2-10-4(9)3-7-8-5(6)11-3/h2H2,1H3
• InChIKey: YQWCUJDSRXQJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate
• Synonyms: Ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate

Database IDs

• CAS Number: 64837-49-6
• MDL Number: MFCD11112114
• PubChem SID: 162033886
• PubChem CID: 12348753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2001361
• LogD (pH = 7.4): 1.2001361
• Log P: 1.2001361
• Molar Refractivity: 42.6662 cm^3
• Polarizability: 15.814843 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.769

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%