Basic information
- CAS
21667-01-6- Standard SMILES
Cc1cccc(C)c1C(=O)Oc1ccc(N(CCCl)CCCl)cc1- InChIKey
TZLVOSZIPXICJI-UHFFFAOYSA-N- Molecular formula
- C19H21Cl2NO2
- Average molar mass
- 366.3 g/mol
- Monoisotopic mass
- 365.0949343
Names & identifiers
- Preferred name
- Phenol, p-(bis(2-chloroethyl)amino)-, 2,6-dimethylbenzoate
- IUPAC
- [4-[bis(2-chloroethyl)amino]phenyl] 2,6-dimethylbenzoate
- English name
- 2,6-Dimethylbenzoic acid 4-[bis(2-chloroethyl)amino]phenyl ester
- Molecular formula
- C19H21Cl2NO2
- Molecular weight
- 366.28
Names & synonyms
BRN 3065889p-(Bis(2-chloroethyl)amino)phenol 2,6-dimethylbenzoate21667-01-6p-(Bis(2-chloroethyl)amino)phenyl 2,6-dimethylbenzoatePhenol, p-(bis(2-chloroethyl)amino)-, 2,6-dimethylbenzoateBenzoic acid, 2,6-dimethyl-, p-(bis(2-chloroethyl)amino)phenyl esterRefChem:3694284-[bis(2-chloroethyl)amino]phenyl 2,6-dimethylbenzoateCHEMBL3246947DTXSID509442682,6-Dimethylbenzoic acid 4-[bis(2-chloroethyl)amino]phenyl esterBenzoic acid, 2,6-dimethyl-, 4-[bis(2-chloroethyl)amino]phenyl ester
Database identifiers
- CAS
21667-01-6- PubChem CID
- 89004
- DTXSID
DTXSID50944268- ChEMBL
CHEMBL3246947- Nikkaji
- J79.074E
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 370
Physicochemical properties
- Density
- 1.2425 · 1.2425 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
- Toxicity
- 50 ipr-rat: · LD50 ipr-rat: 290 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: 290 mg/kg JMCMAR 12,491,69
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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