Basic information
- CAS
22954-13-8- Standard SMILES
CCc1ccccc1C(=O)Oc1ccc(N(CCBr)CCBr)cc1- InChIKey
RMHWROMEMLMRSO-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)-, o-ethylbenzoate
- IUPAC
- [4-[bis(2-bromoethyl)amino]phenyl] 2-ethylbenzoate
- English name
- 2-Ethylbenzoic acid 4-[bis(2-bromoethyl)amino]phenyl ester
- Molecular weight
- 0
Names & synonyms
BRN 3068741p-(Bis(2-bromoethyl)amino)phenyl o-ethylbenzoate22954-13-8p-(Bis(2-bromoethyl)amino)phenol o-ethylbenzoatePhenol, p-(bis(2-bromoethyl)amino)-, o-ethylbenzoateBenzoic acid, o-ethyl-, p-(bis(2-bromoethyl)amino)phenyl esterRefChem:3694204-[bis(2-bromoethyl)amino]phenyl 2-ethylbenzoateCHEMBL32469342-Ethylbenzoic acid 4-[bis(2-bromoethyl)amino]phenyl esterDTXSID60945645p-[Bis(2-bromoethyl)amino]phenyl=o-ethylbenzoate
Database identifiers
- CAS
22954-13-8- PubChem CID
- 89931
- DTXSID
DTXSID60945645- ChEMBL
CHEMBL3246934- Nikkaji
- J50.095J
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 366
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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