3,4-Dichloro-1,2,5-thiadiazole (HCID 79804)

Names & identifiers

Preferred name: 3,4-Dichloro-1,2,5-thiadiazole
IUPAC: 3,4-dichloro-1,2,5-thiadiazole
English name: 3,4-Dichloro-1,2,5-thiadiazole
Molecular formula: C2Cl2N2S
Molecular weight: 155.01

Names & synonyms

3,4-Dichloro-1,2,5-thiadiazole5728-20-11,2,5-Thiadiazole, 3,4-dichloro-EINECS 227-232-7DTXSID00205896AI3-61900RefChem:91012DTXCID30128387227-232-7JTIHIPQIYDEUNY-UHFFFAOYSA-NMFCD000100723,4-dichloro-[1,2,5]thiadiazole

Show more names

DCTDBB_SC-3458ZINC04529131258903_ALDRICH4ETHYL4AMINOBIPHENYL4'-Ethyl-4-biphenylamine3,4-Dichlor-1,2,5-thiadiazol,4-Dichloro-1,2,5-thiadiazole

SCHEMBL1679672AKOS005186885AS-13223CS-0071809D3547EN300-18669F14865F0001-1496

Database identifiers

CAS: 5728-20-1
PubChem CID: 79804
DTXSID: DTXSID00205896
UNII: PE8RVW5SWM
EC Number: 227-232-7
Nikkaji: J225.119A

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 62

Physicochemical properties

Melting point: 82 · 82-83 °C
Boiling point: 158 °C · 158 °C (lit.)
Density: 1.648 g/mL · 1.648 g/mL at 25 °C (lit.)
refractive index: 1.561 · 1.561
Flash point: 100 °C · >100°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Soluble in chloroform and methanol.
pka: -3.82 · -3.82±0.10(Predicted)
form: Oil
color: Colorless
Sensitive: Hygroscopic
BRN: 606585 · 606585
InChI: InChI=1S/C2Cl2N2S/c3-1-2(4)6-7-5-1
InChIKey: YNZQOVYRCBAMEU-UHFFFAOYSA-N
SMILES: S1N=C(Cl)C(Cl)=N1
CAS DataBase Reference: 5728 · 5728-20-1(CAS DataBase Reference)
FDA UNII: 8 RVW5SWM · PE8RVW5SWM
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
RIDADR: 2810 · UN2810
WGK Germany: 2 · 2
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29349990 · 29349990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 10% (6 of 60) of reports.

Danger

H301 (15%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (81.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (11.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 6 of 60 reports by companies.；There are 10 notifications provided by 54 of 60 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 17-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/18863

Hazard Classes and CategoriesAcute Tox. 3 (15%)；Skin Irrit. 2 (83.3%)；Eye Irrit. 2 (83.3%)；STOT SE 3 (81.7%)；Aquatic Chronic 3 (11.7%)

Regulatory information

Regulatory InformationStatus: Active Update: 17-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/18863

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
ridadr: UN2810
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3,4-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.

Uses3,4-Dichloro-1,2,5-thiadiazole has been employed:as guest molecule to investigate solid-state 13C NMR spectra of inclusion compounds of 2,6-dimethyl-bicyclo[3.3.1]nonane-exo-2-exo-6-diol with small organic moleculesin preparation of [1,2,5]thiadiazol-3-yl-piperazine compounds