Basic information
- CAS
22953-42-0- Standard SMILES
O=C(Oc1ccc(N(CCBr)CCBr)cc1)c1ccc(C(F)(F)F)cc1- InChIKey
JJWKNGOUNQRAIP-UHFFFAOYSA-N- Molecular formula
- C18H16Br2F3NO2
- Average molar mass
- 495.1 g/mol
- Monoisotopic mass
- 492.94999
Names & identifiers
- Preferred name
- Phenol, p-(bis(2-bromoethyl)amino)-, p-(alpha,alpha,alpha-trifluoromethyl)benzoate
- IUPAC
- [4-[bis(2-bromoethyl)amino]phenyl] 4-(trifluoromethyl)benzoate
- English name
- Phenol, p-(bis(2-bromoethyl)amino)-, p-(alpha,alpha,alpha-trifluoromet hyl)benzoate
- Molecular formula
- C18H16Br2F3NO2
- Molecular weight
- 495.13
Names & synonyms
22953-42-0BRN 3070768p-(Bis(2-bromoethyl)amino)phenol p-(alpha,alpha,alpha-trifluoromethyl)benzoatep-(Bis(2-bromoethyl)amino)phenyl p-(alpha,alpha,alpha-trifluoromethyl)benzoateBenzoic acid, p-(alpha,alpha,alpha-trifluoromethyl)-, p-(bis(2-bromoethyl)amino)phenyl esterPhenol, p-(bis(2-bromoethyl)amino)-, p-(alpha,alpha,alpha-trifluoromethyl)benzoateRefChem:3694234-(Bis(2-Bromoethyl)Amino)-Phenol 4-(alpha,alpha,alpha-Trifluoromethyl)Benzoate4-[bis(2-bromoethyl)amino]phenyl 4-(trifluoromethyl)benzoateDTXSID50945634p-[Bis(2-bromoethyl)amino]phenyl=4-(trifluoromethyl)benzoateBenzoic acid, 4-(trifluoromethyl)-, 4-[bis(2-bromoethyl)amino]phenyl ester
Show more names
Phenol, p-(bis(2-bromoethyl)amino)-, p-(alpha,alpha,alpha-trifluoromet hyl)benzoate
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 429
Physicochemical properties
- Boiling point
- 511.6 · 511.6±50.0 °C(Predicted)
- Density
- 1.63 · 1.630±0.06 g/cm3(Predicted)
- pka
- 3.32 · 3.32±0.50(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…