2,5-Dimethyl-1,3,4-thiadiazole
Basic information
- CAS
27464-82-0- Standard SMILES
Cc1nnc(C)s1- InChIKey
JXQGICFGPUAVLJ-UHFFFAOYSA-N- Molecular formula
- C4H6N2S
- Average molar mass
- 114.17 g/mol
- Monoisotopic mass
- 114.02516937
Names & identifiers
- Preferred name
- 2,5-Dimethyl-1,3,4-thiadiazole
- IUPAC
- 2,5-dimethyl-1,3,4-thiadiazole
- English name
- 2,5-Dimethyl-1,3,4-thiadiazole
- Molecular formula
- C4H6N2S
- Molecular weight
- 114.17
Names & synonyms
2,5-Dimethyl-1,3,4-thiadiazole1,3,4-Thiadiazole, 2,5-dimethyl-2,5-DimethylthiadiazoleFRM8GDW64ZUNII-FRM8GDW64ZEINECS 248-473-4NSC 93787NSC-93787DTXSID8067315RefChem:82926DTXCID2037683248-473-4
Show more names
AURORA KA-54204-thiadiazole,2,5-dimethyl-32,5-Dimethyl-1,3,4-thiadiazole,99%2,5-DIMETHYL-1,3,4-THIADIAZOLE 98+%2,5-DIMETHYL-1,3,4-THIADIAZOLE FOR SYNTH
JXQGICFGPUAVLJ-UHFFFAOYSA-N27464-82-0dimethyl-1,3,4-thiadiazoleMFCD00020722NSC93787SCHEMBL119571,4-Thiadiazole,SCHEMBL955362
Database identifiers
- CAS
27464-82-0- PubChem CID
- 96922
- DTXSID
DTXSID8067315- UNII
- FRM8GDW64Z
- EC Number
- 248-473-4
- Nikkaji
- J250.517G
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 58.7
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
LogP0.03
Physicochemical properties
- Melting point
- 35 · 35-39 °C(lit.)
- Boiling point
- 202 · 202-203 °C
- Density
- 1.176 · 1.176 (estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- form
- solid
- pka
- 1.48 · 1.48±0.10(Predicted)
- InChI
- 1S/C4H6N2S/c1-3-5-6-4(2)7-3/h1-2H3
- InChIKey
- JXQGICFGPUAVLJ-UHFFFAOYSA-N
- SMILES
- [s]1c(nnc1C)C
- CAS DataBase Reference
- 27464 · 27464-82-0(CAS DataBase Reference)
- FDA UNII
- 8 GDW64Z · FRM8GDW64Z
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2934 99 90
- Toxicity
- LD50 orally in Rabbit: 1000 mg/kg
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3,4-Thiadiazole, 2,5-dimethyl-: ACTIVE
Related reactions
4 records
Compound notes
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