Basic information
- CAS
21667-03-8- Standard SMILES
Cc1cccc(C)c1C(=O)Oc1ccc(N(CCBr)CCBr)cc1- InChIKey
TZYLXYZBEHLNSG-UHFFFAOYSA-N- Molecular formula
- C19H21Br2NO2
- Average molar mass
- 455.2 g/mol
- Monoisotopic mass
- 452.9939
Names & identifiers
- Preferred name
- Phenol, p-(bis(2-bromoethyl)amino)-, 2,6-dimethylbenzoate
- IUPAC
- [4-[bis(2-bromoethyl)amino]phenyl] 2,6-dimethylbenzoate
- English name
- 4-[Bis(2-bromoethyl)amino]phenyl=2,6-dimethylbenzoate
- Molecular formula
- C19H21Br2NO2
- Molecular weight
- 455.18
Names & synonyms
21667-03-8BRN 3065998p-(Bis(2-bromoethyl)amino)phenol 2,6-dimethylbenzoatep-(Bis(2-bromoethyl)amino)phenyl 2,6-dimethylbenzoatePhenol, p-(bis(2-bromoethyl)amino)-, 2,6-dimethylbenzoateBenzoic acid, 2,6-dimethyl-, p-(bis(2-bromoethyl)amino)phenyl esterRefChem:3694134-[bis(2-bromoethyl)amino]phenyl 2,6-dimethylbenzoate4-(Bis(2-bromoethyl)amino)phenyl 2,6-dimethylbenzoateCHEMBL3246933DTXSID209442704-[Bis(2-bromoethyl)amino]phenyl=2,6-dimethylbenzoate
Show more names
Benzoic acid, 2,6-dimethyl-, 4-[bis(2-bromoethyl)amino]phenyl ester2,6-Dimethylbenzoesaeure-4--phenylester
Database identifiers
- CAS
21667-03-8- PubChem CID
- 89006
- DTXSID
DTXSID20944270- ChEMBL
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 370
Physicochemical properties
- Boiling point
- 538.6 · 538.6±50.0 °C(Predicted)
- Density
- 1.503 · 1.503±0.06 g/cm3(Predicted)
- pka
- 3.48 · 3.48±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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