Basic information
- CAS
22953-40-8- Standard SMILES
COc1ccc(C(=O)Oc2ccc(N(CCBr)CCBr)cc2)cc1- InChIKey
FZDWNMZVOSEQPI-UHFFFAOYSA-N- Molecular formula
- C18H19Br2NO3
- Average molar mass
- 457.2 g/mol
- Monoisotopic mass
- 454.97317
Names & identifiers
- Preferred name
- Phenol, p-(bis(2-bromoethyl)amino)-, p-methoxybenzoate
- IUPAC
- [4-[bis(2-bromoethyl)amino]phenyl] 4-methoxybenzoate
- English name
- 4-[Bis(2-bromoethyl)amino]phenyl=4-methoxybenzoate
- Molecular formula
- C18H19Br2NO3
- Molecular weight
- 457.15636
Names & synonyms
BRN 306896922953-40-8p-(Bis(2-bromoethyl)amino)phenyl p-methoxybenzoatePhenol, p-(bis(2-bromoethyl)amino)-, p-methoxybenzoatep-(Bis(2-bromoethyl)amino)phenol p-methoxybenzoateBenzoic acid, p-methoxy-, p-(bis(2-bromoethyl)amino)phenyl esterDTXSID50177498RefChem:369425DTXCID10999894-[bis(2-bromoethyl)amino]phenyl 4-methoxybenzoate4-[Bis(2-bromoethyl)amino]phenyl=4-methoxybenzoateCHEMBL3246940
Database identifiers
- CAS
22953-40-8- PubChem CID
- 89916
- DTXSID
DTXSID50177498- ChEMBL
CHEMBL3246940- Nikkaji
- J50.098D
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 38.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 361
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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