4-(4-Bromophenyl)-6-(trifluoromethyl)-2-pyrimidinylamine
Basic information
- CAS
327098-68-0- Standard SMILES
Nc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1- InChIKey
KJXMTKNZTBVNTC-UHFFFAOYSA-N- Molecular formula
- C11H7BrF3N3
- Average molar mass
- 318.09 g/mol
- Monoisotopic mass
- 316.97754
Names & identifiers
- Preferred name
- 4-(4-Bromophenyl)-6-(trifluoromethyl)-2-pyrimidinylamine
- IUPAC
- 4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
- English name
- 4-(4-Bromophenyl)-6-(trifluoromethyl)-2-pyrimidinylamine
- Molecular formula
- C11H7BrF3N3
- Molecular weight
- 318.09
Names & synonyms
327098-68-04-(4-Bromophenyl)-6-(trifluoromethyl)-2-pyrimidinylamine4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-amineMFCD013121504-(4-bromophenyl)-6-(trifluoromethyl)-2-pyrimidinamine4-(4-Bromo-phenyl)-6-trifluoromethyl-pyrimidin-2-ylamine4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidine-2-ylamineCDS1_000278Maybridge1_002566MLS000554972DivK1c_001318CHEMBL1324851
Show more names
AKOS BBS-000003882-Pyrimidinamine, 4-(4-bromophenyl)-6-(trifluoromethyl)-
HMS548M14DTXSID50352465KJXMTKNZTBVNTC-UHFFFAOYSA-NHMS2313I23SBB038281STK524468AKOS000268219CCG-244415
Database identifiers
- CAS
327098-68-0- PubChem CID
- 727196
- DTXSID
DTXSID50352465- ChEMBL
CHEMBL1324851- EC Number
- 150-659-4
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 279
Physicochemical properties
- Melting point
- 215 · 215-218°C
- Boiling point
- 442.1 · 442.1±55.0 °C(Predicted)
- Density
- 1.646 · 1.646±0.06 g/cm3(Predicted)
- pka
- 0.93 · 0.93±0.10(Predicted)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, 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. 3 (100%)
Safety data
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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