Carbamic acid, N-bis(2-chloroethyl)aminomethyl-, phenyl ester
Basic information
- CAS
58050-47-8- Standard SMILES
O=C(NCN(CCCl)CCCl)Oc1ccccc1- InChIKey
KWFCOVFVHYDAFG-UHFFFAOYSA-N- Molecular formula
- C12H16Cl2N2O2
- Average molar mass
- 291.17 g/mol
- Monoisotopic mass
- 290.0588831
Names & identifiers
- Preferred name
- Carbamic acid, N-bis(2-chloroethyl)aminomethyl-, phenyl ester
- IUPAC
- phenyl N-[bis(2-chloroethyl)aminomethyl]carbamate
- English name
- N-[Bis(2-chloroethyl)aminomethyl]carbamic acid phenyl ester
- Molecular formula
- C12H16Cl2N2O2
- Molecular weight
- 291.17
Names & synonyms
Phenyl bis(2-chloroethyl)aminomethylcarbamate58050-47-8N-(Bis-(2-chloraethyl)aminomethyl)phenylurethan [German]N-(Bis-(2-chloraethyl)aminomethyl)phenylurethanCARBAMIC ACID, N-BIS(2-CHLOROETHYL)AMINOMETHYL-, PHENYL ESTERRefChem:332686DTXSID70973631DB-320800N-[bis(2-chloroethyl)aminomethyl ]carbamic acid phenyl esterPhenyl hydrogen {[bis(2-chloroethyl)amino]methyl}carbonimidateN-[Bis(2-chloroethyl)aminomethyl]carbamic acid phenyl esterCarbamic acid, [[bis(2-chloroethyl)amino]methyl]-, phenyl ester (9CI)
Database identifiers
- CAS
58050-47-8- PubChem CID
- 42629
- DTXSID
DTXSID70973631- Nikkaji
- J67.523G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Boiling point
- 326.3 · 326.3±40.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 10.68 · 10.68±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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