dichloro-1,2,5-thiadiazole

• ChemBase ID: 122053
• Molecular Formular: C2Cl2N2S
• Molecular Mass: 155.0058
• Monoisotopic Mass: 153.91592437
• SMILES: c1(c(nsn1)Cl)Cl
• Canonical SMILES: Clc1nsnc1Cl
• InChI: InChI=1S/C2Cl2N2S/c3-1-2(4)6-7-5-1
• InChIKey: YNZQOVYRCBAMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro-1,2,5-thiadiazole
• IUPAC Traditional name: dichloro-1,2,5-thiadiazole
• Synonyms: 3,4-dichloro-1,2,5-thiadiazole; 3,4-Dichloro-1,2,5-thiadiazole; 4,5-Dichloro-2,1,3-thiadiazole; 3,4-二氯-1,2,5-噻二唑

Database IDs

• CAS Number: 5728-20-1
• EC Number: 227-232-7
• MDL Number: MFCD00010072
• Beilstein Number: 606585
• PubChem SID: 24855668; 162216406
• PubChem CID: 79804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.004141
• LogD (pH = 7.4): 2.004141
• Log P: 2.004141
• Molar Refractivity: 32.5664 cm^3
• Polarizability: 11.533679 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colorless Oil
• Boiling Point: 157-159°C; 158 °C(lit.)
• Flash Point: >100°C(212°F)
• Density: 1.644; 1.648 g/mL at 25 °C(lit.)
• Refractive Index: 1.5620; n20/D 1.561(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Hygroscopic
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-52/53; 36/37/38
• Safety Statements: 26-37/39; 36/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H402-H412; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P273-P264-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C2Cl2N2S

DETAILS

Sigma Aldrich - 258903

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - D435985

3,4-Dichloro-1,2,5-thiadiazole is a chlorinated thiadiazole that is a potent inhibitors of nitrification in soil. 3,4-Dichloro-1,2,5-thiadiazole is used as a building block in the preparaton of the β-adrenergic blocking agent, Timolol (T443700).

REFERENCES

• McCarty, G.W. et al.: Biol. Fert. Soils, 8, 204 (1989)
• Weinstock, L. et al.: J. Med. Chem., 23, 1178 (1989)