5-(4-chlorophenyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 57722
• Molecular Formular: C8H5ClN2OS
• Molecular Mass: 212.6561
• Monoisotopic Mass: 211.98111147
• SMILES: o1c(nnc1S)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnc(o1)S
• InChI: InChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
• InChIKey: MUFWSGAENICYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-Chlorophenyl)-1,3,4-oxadiazole-2-thiol; 5-(4-Chlorophenyl)-1,3,4-oxadiazole-2-thiol 95+%; 5-(4-Chlorphenyl)-1,3,4-oxadiazol-2-thiol; 2-(4-Chlorophenyl)-1,3,4-oxadiazole-5-thione; 5-(4-Chlorophenyl)-1,3,4-oxadiazole-2(3H)-thione; 5-(4-Chlorophenyl)-1,3,4-oxadiazole-2-thiol; 2-(4-氯苯基)-1,3,4-噁二唑-5-硫酮; 5-(4-氯苯基)-1,3,4-噁二唑-2(3H)-硫酮; 5-(4-氯苯基)-1,3,4-噁二唑-2-硫醇

Database IDs

• CAS Number: 23766-28-1
• MDL Number: MFCD00227512
• PubChem SID: 24885253; 162062485
• PubChem CID: 736579

CALCULATED PROPERTIES

• Acid pKa: 6.602987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3292632
• LogD (pH = 7.4): 1.5912534
• Log P: 2.3609576
• Molar Refractivity: 64.3731 cm^3
• Polarizability: 20.692898 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-170°C; 170-173°C; 171-175 °C
• Partition Coefficient: 3.97

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C8H5ClN2OS

DETAILS

Sigma Aldrich - 675032

Packaging
5 g in glass bottle