Basic information
- CAS
527673-78-5- Standard SMILES
FC(F)(F)c1ccc(C2CCCCCN2)cc1- InChIKey
UPODCADCMADPLI-UHFFFAOYSA-N- Molecular formula
- C13H16F3N
- Average molar mass
- 243.27 g/mol
- Monoisotopic mass
- 243.123484
Names & identifiers
- Preferred name
- 2-[4-(Trifluoromethyl)phenyl]azepane
- IUPAC
- 2-[4-(trifluoromethyl)phenyl]azepane
- English name
- 2-[4-(Trifluoromethyl)phenyl]azepane
- Molecular formula
- C13H16F3N
- Molecular weight
- 243.27
Names & synonyms
2-[4-(trifluoromethyl)phenyl]azepane527673-78-52-(4-(trifluoromethyl)phenyl)azepaneRefChem:456607977-984-1CWA67378AKOS011833507EN300-189494G46263Z9927370561H-Azepine, hexahydro-2-[4-(trifluoromethyl)phenyl]-
Database identifiers
- CAS
527673-78-5- PubChem CID
- 3972899
- EC Number
- 977-984-1
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Boiling point
- 293.2 · 293.2±40.0 °C(Predicted)
- Density
- 1.116 · 1.116±0.06 g/cm3(Predicted)
- pka
- 10.1 · 10.10±0.40(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%)
Chemistry & industry
Suppliers2 total
MATRIX[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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