Basic information
- CAS
22953-43-1- Standard SMILES
O=C(Oc1ccc(N(CCBr)CCBr)cc1)c1cccc([N+](=O)[O-])c1- InChIKey
RDBVETSHLDWOJK-UHFFFAOYSA-N- Molecular formula
- C17H16Br2N2O4
- Average molar mass
- 472.1 g/mol
- Monoisotopic mass
- 469.94768
Names & identifiers
- Preferred name
- Phenol, p-(bis(2-bromoethyl)amino)-, m-nitrobenzoate
- IUPAC
- [4-[bis(2-bromoethyl)amino]phenyl] 3-nitrobenzoate
- English name
- 4-[Bis(2-bromoethyl)amino]phenyl=3-nitrobenzoate
- Molecular formula
- C17H16Br2N2O4
- Molecular weight
- 472.12794
Names & synonyms
BRN 3072209p-(Bis(2-bromoethyl)amino)phenyl m-nitrobenzoate22953-43-1p-(Bis(2-bromoethyl)amino)phenol m-nitrobenzoatePhenol, p-(bis(2-bromoethyl)amino)-, m-nitrobenzoateBenzoic acid, m-nitro-, p-(bis(2-bromoethyl)amino)phenyl esterRefChem:3694194-[bis(2-bromoethyl)amino]phenyl 3-nitrobenzoate4-[Bis(2-bromoethyl)amino]phenyl=3-nitrobenzoateCHEMBL3246942DTXSID10945635
Database identifiers
- CAS
22953-43-1- PubChem CID
- 89919
- DTXSID
DTXSID10945635- ChEMBL
CHEMBL3246942- Nikkaji
- J50.102F
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
- 433
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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