Basic information
- CAS
22953-54-4- Standard SMILES
O=C(Oc1ccc(N(CCCl)CCCl)cc1)c1cccc(Cl)c1- InChIKey
SXYLQUYLIISZOT-UHFFFAOYSA-N- Molecular formula
- C17H16Cl3NO2
- Average molar mass
- 372.7 g/mol
- Monoisotopic mass
- 371.024662
Names & identifiers
- Preferred name
- Phenol, p-(bis(2-chloroethyl)amino)-, m-chlorobenzoate
- IUPAC
- [4-[bis(2-chloroethyl)amino]phenyl] 3-chlorobenzoate
- English name
- p-[Bis(2-chloroethyl)amino]phenyl=m-chlorobenzoate
- Molecular formula
- C17H16Cl3NO2
- Molecular weight
- 372.67344
Names & synonyms
BRN 306773422953-54-4p-(Bis(2-chloroethyl)amino)phenyl m-chlorobenzoatep-(Bis(2-chloroethyl)amino)phenol m-chlorobenzoatePhenol, p-(bis(2-chloroethyl)amino)-, m-chlorobenzoateBenzoic acid, m-chloro-, p-(bis(2-chloroethyl)amino)phenyl esterRefChem:3694364-[bis(2-chloroethyl)amino]phenyl 3-chlorobenzoatep-[Bis(2-chloroethyl)amino]phenyl=m-chlorobenzoateCHEMBL3246950DTXSID60945640
Database identifiers
- CAS
22953-54-4- PubChem CID
- 89925
- DTXSID
DTXSID60945640- ChEMBL
CHEMBL3246950- Nikkaji
- J50.109C
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
- 356
Physicochemical properties
- Density
- 1.3886 · 1.3886 (rough estimate)
- refractive index
- 1.649 · 1.6490 (estimate)
- Toxicity
- 50 ipr-rat: · LD50 ipr-rat: 42 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: 42 mg/kg JMCMAR 12,491,69
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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