Basic information
- CAS
1233-89-2- Standard SMILES
O=C(Oc1ccc(N(CCCl)CCCl)cc1)c1ccccc1- InChIKey
DCKXNKRUGUYEPS-UHFFFAOYSA-N- Molecular formula
- C17H17Cl2NO2
- Average molar mass
- 338.2 g/mol
- Monoisotopic mass
- 337.0636342
Names & identifiers
- Preferred name
- Phenol, p-(bis(2-chloroethyl)amino)-, benzoate
- IUPAC
- [4-[bis(2-chloroethyl)amino]phenyl] benzoate
- English name
- 4-[Bis(2-chloroethyl)amino]phenol benzoate
- Molecular formula
- C17H17Cl2NO2
- Molecular weight
- 338.23
Names & synonyms
Phenol, p-(bis(2-chloroethyl)amino)-, benzoateBRN 27575331233-89-2p-(Bis(2-chloroethyl)amino)phenol benzoatep-(Bis(2-chloroethyl)amino)phenyl benzoateBenzoic acid, p-(bis(2-chloroethyl)amino)phenyl esterDTXSID101539354-13-00-01047 (Beilstein Handbook Reference)RefChem:369430DTXCID9076426[4-[bis(2-chloroethyl)amino]phenyl] benzoate4-[BIS(2-CHLOROETHYL)AMINO]PHENYL BENZOATE
Show more names
4-[Bis(2-chloroethyl)amino]phenol benzoatePhenol, 4-[bis(2-chloroethyl)amino]-, 1-benzoate
CHEMBL3246944
Database identifiers
- CAS
1233-89-2- PubChem CID
- 71052
- DTXSID
DTXSID10153935- ChEMBL
CHEMBL3246944- Nikkaji
- J40.737B
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Density
- 1.2832 · 1.2832 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
- Toxicity
- 50 ipr-rat: · LD50 ipr-rat: 20 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: 20 mg/kg JMCMAR 12,491,69
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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