1-(Trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
Basic information
- CAS
113721-77-0- Standard SMILES
FC(F)(F)C1NCCc2ccccc21- InChIKey
KHCNWJQUAKFPOQ-UHFFFAOYSA-N- Molecular formula
- C10H10F3N
- Average molar mass
- 201.19 g/mol
- Monoisotopic mass
- 201.07653381
Names & identifiers
- Preferred name
- 1-(Trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
- IUPAC
- 1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
- English name
- 1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
- Molecular formula
- C10H10F3N
- Molecular weight
- 201.19
Names & synonyms
1-(TRIFLUOROMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE113721-77-0RefChem:428792825-854-9MFCD131895391,2,3,4-Tetrahydro-1-(trifluoromethyl)isoquinolineSCHEMBL1011425SCHEMBL2299155SCHEMBL30218848NEA72177AB68615SY517634
Show more names
Isoquinoline, 1,2,3,4-tetrahydro-1-(trifluoromethyl)-
EN300-16060791-trifluoromethyl-1,2,3,4-tetrahydroisoquinoline
Database identifiers
- CAS
113721-77-0- PubChem CID
- 21476433
- EC Number
- 825-854-9
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 202
Physicochemical properties
- Boiling point
- 230.8 · 230.8±35.0 °C(Predicted)
- Density
- 1.216 · 1.216±0.06 g/cm3(Predicted)
- pka
- 7.14 · 7.14±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315-H302
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
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, 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H315-H302
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Related reactions
3 records
Compound notes
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