Basic information
- CAS
22953-44-2- Standard SMILES
O=C(Oc1ccc(N(CCBr)CCBr)cc1)c1ccc([N+](=O)[O-])cc1- InChIKey
SDAIMQSEPQFQJY-UHFFFAOYSA-N- Molecular formula
- C17H16Br2N2O4
- Average molar mass
- 472.1 g/mol
- Monoisotopic mass
- 469.94768
Names & identifiers
- Preferred name
- 4-(Bis(2-Bromoethyl)Amino)Phenyl 4-Nitrobenzoate
- IUPAC
- [4-[bis(2-bromoethyl)amino]phenyl] 4-nitrobenzoate
- English name
- 4-[Bis(2-bromoethyl)amino]phenyl=4-nitrobenzoate
- Molecular formula
- C17H16Br2N2O4
- Molecular weight
- 472.13
Names & synonyms
4-[bis(2-bromoethyl)amino]phenyl 4-nitrobenzoate22953-44-2DTXSID709456364-(Bis(2-bromoethyl)amino)phenyl 4-nitrobenzoateRefChem:1070046DTXCID501373948(4-(bis(2-bromoethyl)amino)phenyl) 4-nitrobenzoateBRN 3069878p-(Bis(2-bromoethyl)amino)phenyl p-nitrobenzoatep-(Bis(2-bromoethyl)amino)phenol p-nitrobenzoatePhenol, p-(bis(2-bromoethyl)amino)-, p-nitrobenzoateBenzoic acid, p-nitro-, p-(bis(2-bromoethyl)amino)phenyl ester
Show more names
Phenol, 4-[bis(2-bromoethyl)amino]-, 1-(4-nitrobenzoate)4-Nitrobenzoesaeure-4-(N,N-bis-(2-brom-ethyl)-amino)-phenylester
4-[Bis(2-bromoethyl)amino]phenyl=4-nitrobenzoateCHEMBL3246943
Database identifiers
- CAS
22953-44-2- PubChem CID
- 89920
- DTXSID
DTXSID70945636
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 425
Physicochemical properties
- Boiling point
- 577.5 · 577.5±50.0 °C(Predicted)
- Density
- 1.673 · 1.673±0.06 g/cm3(Predicted)
- pka
- 3.25 · 3.25±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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