5-Amino-3-chloro-1,2-thiazole-4-carbonitrile
Basic information
- CAS
3889-68-7- Standard SMILES
N#Cc1c(Cl)nsc1N- InChIKey
BOTARCWBHNBEFS-UHFFFAOYSA-N- Molecular formula
- C4H2ClN3S
- Average molar mass
- 159.6 g/mol
- Monoisotopic mass
- 158.9657959
Names & identifiers
- Preferred name
- 5-Amino-3-chloro-1,2-thiazole-4-carbonitrile
- IUPAC
- 5-amino-3-chloro-1,2-thiazole-4-carbonitrile
- English name
- 5-amino-3-chloro-4-isothiazolecarbonitrile
- Molecular formula
- C4H2ClN3S
- Molecular weight
- 159.6
Names & synonyms
3889-68-75-amino-3-chloro-1,2-thiazole-4-carbonitrileRefChem:532255996-063-55-Amino-3-chloroisothiazole-4-carbonitrile5-amino-3-chloro-4-isothiazolecarbonitrileSCHEMBL7151799AKOS005107278AT40113DA-38018EN300-1539394-Isothiazolecarbonitrile, 5-amino-3-chloro-
Database identifiers
- CAS
3889-68-7- PubChem CID
- 4353387
- EC Number
- 996-063-5
- Nikkaji
- J2.961.932H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 90.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- Melting point
- 210 · 210-212℃
- Boiling point
- 229.4 · 229.4±40.0 °C(Predicted)
- Density
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- pka
- 0.09 · 0.09±0.50(Predicted)
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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