5-(2-(2-chloro-6-fluorophenyl)ethyl)-1H-1,2,3,4-tetrazole
Basic information
- CAS
1225762-06-0- Standard SMILES
Fc1cccc(Cl)c1CCc1nn[nH]n1- InChIKey
HASXWOUSLCVRFV-UHFFFAOYSA-N- Molecular formula
- C9H8ClFN4
- Average molar mass
- 226.64 g/mol
- Monoisotopic mass
- 226.0421521
Names & identifiers
- Preferred name
- 5-(2-(2-chloro-6-fluorophenyl)ethyl)-1H-1,2,3,4-tetrazole
- IUPAC
- 5-[2-(2-chloro-6-fluorophenyl)ethyl]-2H-tetrazole
- English name
- 5-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-1,2,3,4-tetrazole
- Molecular formula
- C9H8ClFN4
- Molecular weight
- 226.64
Names & synonyms
5-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-1,2,3,4-tetrazole1225762-06-05-(2-(2-chloro-6-fluorophenyl)ethyl)-1H-1,2,3,4-tetrazoleRefChem:529188963-381-0AZB76206AKOS022308460EN300-2440735-[2-(2-chloro-6-fluorophenyl)ethyl]-2H-tetrazoleZ15095034662H-Tetrazole, 5-[2-(2-chloro-6-fluorophenyl)ethyl]-
Database identifiers
- CAS
1225762-06-0- PubChem CID
- 82081007
- EC Number
- 963-381-0
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Boiling point
- 388.7 · 388.7±52.0 °C(Predicted)
- Density
- 1.442 · 1.442±0.06 g/cm3(Predicted)
- pka
- 4.83 · 4.83±0.10(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
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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Related reactions
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Compound notes
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