Basic information
- CAS
22953-53-3- Standard SMILES
O=C(Oc1ccc(N(CCCl)CCCl)cc1)c1ccc(Br)cc1- InChIKey
VSZDJZWCVDOADP-UHFFFAOYSA-N- Molecular formula
- C17H16BrCl2NO2
- Average molar mass
- 417.1 g/mol
- Monoisotopic mass
- 414.97415
Names & identifiers
- Preferred name
- Phenol, p-(bis(2-chloroethyl)amino)-, p-bromobenzoate
- IUPAC
- [4-[bis(2-chloroethyl)amino]phenyl] 4-bromobenzoate
- English name
- p-[Bis(2-chloroethyl)amino]phenyl=p-bromobenzoate
- Molecular formula
- C17H16BrCl2NO2
- Molecular weight
- 417.12444
Names & synonyms
BRN 2767685p-(Bis(2-chloroethyl)amino)phenyl p-bromobenzoate22953-53-3p-(Bis(2-chloroethyl)amino)phenol p-bromobenzoatePhenol, p-(bis(2-chloroethyl)amino)-, p-bromobenzoateBenzoic acid, p-bromo-, p-(bis(2-chloroethyl)amino)phenyl esterRefChem:3694424-[bis(2-chloroethyl)amino]phenyl 4-bromobenzoatep-[Bis(2-chloroethyl)amino]phenyl=p-bromobenzoateCHEMBL3246949DTXSID50945639
Database identifiers
- CAS
22953-53-3- PubChem CID
- 89924
- DTXSID
DTXSID50945639- ChEMBL
CHEMBL3246949- Nikkaji
- J50.108E
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 351
Physicochemical properties
- Density
- 1.4687 · 1.4687 (rough estimate)
- refractive index
- 1.611 · 1.6110 (estimate)
- Toxicity
- 50 ipr-rat: · LD50 ipr-rat: 27 mg/kg JMCMAR 12,491,69
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 ipr-rat: 27 mg/kg JMCMAR 12,491,69
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…