5-chloro-4-(4-fluorophenyl)-1,2,3-thiadiazole

• ChemBase ID: 41011
• Molecular Formular: C8H4ClFN2S
• Molecular Mass: 214.6471632
• Monoisotopic Mass: 213.97677504
• SMILES: c1(c(snn1)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnsc1Cl
• InChI: InChI=1S/C8H4ClFN2S/c9-8-7(11-12-13-8)5-1-3-6(10)4-2-5/h1-4H
• InChIKey: FCNANLLBSCATLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00173564
• PubChem SID: 162045774
• PubChem CID: 2773737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5078013
• LogD (pH = 7.4): 3.5078018
• Log P: 3.5078018
• Molar Refractivity: 49.3013 cm^3
• Polarizability: 19.881315 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%