5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-amine
Basic information
- CAS
39181-43-6- Standard SMILES
Nc1nnc(Cc2ccc(Cl)cc2)s1- InChIKey
BFEQYHQYYNNVEL-UHFFFAOYSA-N- Molecular formula
- C9H8ClN3S
- Average molar mass
- 225.7 g/mol
- Monoisotopic mass
- 225.0127461
Names & identifiers
- Preferred name
- 5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-amine
- IUPAC
- 5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
- English name
- 5-(4-Chloro-benzyl)-[1,3,4]thiadiazol-2-ylamine
- Molecular formula
- C9H8ClN3S
- Molecular weight
- 225.7
Names & synonyms
5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-amine39181-43-6DTXSID00351524RefChem:299850DTXCID403025905-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amineMFCD000904992-amino-5-(4-chlorobenzyl)-1,3,4-thiadiazole5-(4-Chloro-benzyl)-[1,3,4]thiadiazol-2-ylamine1,3,4-Thiadiazol-2-amine, 5-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole-2-ylamineOprea1_777423
Show more names
AURORA 5333ASISCHEM D13187AKOS BBS-00007974VITAS-BB TBB000353CHEMBRDG-BB 5654564TIMTEC-BB SBB011551[1,3,4]Thiadiazole, 2-amino-5-(4-chlorobenzyl)-
Oprea1_834979MLS000061668SCHEMBL3027076CHEMBL1566172HMS2291K03ALBB-009373CCG-15877SBB011551
Database identifiers
- CAS
39181-43-6- PubChem CID
- 702289
- DTXSID
DTXSID00351524- ChEMBL
CHEMBL1566172- EC Number
- 187-171-6
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 185
Experimental & physicochemical properties
LogP2.34
Physicochemical properties
- Melting point
- 181 · 181-182 °C(Solv: ethanol (64-17-5))
- Boiling point
- 413.6 · 413.6±47.0 °C(Predicted)
- Density
- 1.419 · 1.419±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.27 · 3.27±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
- HS Code
- 2921490090 · 2921490090
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2921490090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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