Basic information
- CAS
22953-58-8- Standard SMILES
O=C(Oc1ccc(N(CCCl)CCCl)cc1)c1cccc([N+](=O)[O-])c1- InChIKey
OTCCTHBQSGSBNA-UHFFFAOYSA-N- Molecular formula
- C17H16Cl2N2O4
- Average molar mass
- 383.2 g/mol
- Monoisotopic mass
- 382.0487124
Names & identifiers
- Preferred name
- Phenol, p-(bis(2-chloroethyl)amino)-, m-nitrobenzoate
- IUPAC
- [4-[bis(2-chloroethyl)amino]phenyl] 3-nitrobenzoate
- English name
- [4-[bis(2-chloroethyl)amino]phenyl] 3-nitrobenzoate
- Molecular formula
- C17H16Cl2N2O4
- Molecular weight
- 0
Names & synonyms
BRN 278044822953-58-8p-(Bis(2-chloroethyl)amino)phenyl m-nitrobenzoatep-(Bis(2-chloroethyl)amino)phenol m-nitrobenzoatePhenol, p-(bis(2-chloroethyl)amino)-, m-nitrobenzoateBenzoic acid, m-nitro-, p-(bis(2-chloroethyl)amino)phenyl esterRefChem:369438[4-[bis(2-chloroethyl)amino]phenyl] 3-nitrobenzoate4-[bis(2-chloroethyl)amino]phenyl 3-nitrobenzoateCHEMBL3246954DTXSID40945643p-[Bis(2-chloroethyl)amino]phenyl=m-nitrobenzoate
Database identifiers
- CAS
22953-58-8- PubChem CID
- 89929
- DTXSID
DTXSID40945643- ChEMBL
CHEMBL3246954- Nikkaji
- J50.114J
Properties
Computed structural properties
- XLogP
- 4.5
- 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
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…