Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-methyl-, 2-(diethylamino)ethyl ester
Basic information
- CAS
58278-35-6- Standard SMILES
CCN(CC)CCOC(=O)c1ccc(C)c(N(CCCl)CCCl)c1- InChIKey
SUXXQPYIEOMRBY-UHFFFAOYSA-N- Molecular formula
- C18H28Cl2N2O2
- Average molar mass
- 375.3 g/mol
- Monoisotopic mass
- 374.1527835
Names & identifiers
- Preferred name
- Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-methyl-, 2-(diethylamino)ethyl ester
- IUPAC
- 2-(diethylamino)ethyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
- English name
- 3-[Bis(2-chloroethyl)amino]-p-toluic acid 2-(diethylamino)ethyl ester
- Molecular formula
- C18H28Cl2N2O2
- Molecular weight
- 375.33
Names & synonyms
BRN 310635858278-35-63-(Bis(2-chloroethyl)amino)-p-toluic acid 2-(diethylamino)ethyl esterp-Toluic acid, 3-(bis(2-chloroethyl)amino)-, 2-(diethylamino)ethyl esterBenzoic acid, 3-(bis(2-chloroethyl)amino)-4-methyl-, 2-(diethylamino)ethyl esterRefChem:327161Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-methyl-, 2-(diethylamino)ethyl ester (9CI)DTXSID909738302-(diethylamino)ethyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate3-[Bis(2-chloroethyl)amino]-p-toluic acid 2-(diethylamino)ethyl esterBenzoic acid, 3-[bis(2-chloroethyl)amino]-4-methyl-, 2-(diethylamino)ethyl ester
Database identifiers
- CAS
58278-35-6- PubChem CID
- 88911
- DTXSID
DTXSID90973830- Nikkaji
- J85.051I
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 32.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 348
Physicochemical properties
- Boiling point
- 483.4 · 483.4±45.0 °C(Predicted)
- Density
- 1.147 · 1.147±0.06 g/cm3(Predicted)
- pka
- 9.19 · 9.19±0.25(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…