Basic information
- CAS
58050-46-7- Standard SMILES
O=C(NCN(CCCl)CCCl)OCc1ccccc1- InChIKey
XLNKEEKJYALKLD-UHFFFAOYSA-N- Molecular formula
- C13H18Cl2N2O2
- Average molar mass
- 305.2 g/mol
- Monoisotopic mass
- 304.0745332
Names & identifiers
- Preferred name
- Carbamic acid, N-bis(2-chloroethyl)aminomethyl-, benzyl ester
- IUPAC
- benzyl N-[bis(2-chloroethyl)aminomethyl]carbamate
- English name
- N-[Bis(2-chloroethyl)aminomethyl]carbamic acid benzyl ester
- Molecular formula
- C13H18Cl2N2O2
- Molecular weight
- 305.2
Names & synonyms
58050-46-7Benzyl bis(2-chloroethyl)aminomethylcarbamateCARBAMIC ACID, N-BIS(2-CHLOROETHYL)AMINOMETHYL-, BENZYL ESTERN-Bis-(2-chloraethyl)aminomethylbenzylurethan [German]N-Bis-(2-chloraethyl)aminomethylbenzylurethanDTXSID60206783RefChem:332681DTXCID90129274DB-320796Benzyl {[bis(2-chloroethyl)amino]methyl}carbamateN-[bis(2-chloroethyl)aminomethyl ]carbamic acid benzyl esterN-[Bis(2-chloroethyl)aminomethyl]carbamic acid benzyl ester
Show more names
Carbamic acid, [[bis(2-chloroethyl)amino]methyl]-, phenylmethyl ester (9CI)
Database identifiers
- CAS
58050-46-7- PubChem CID
- 42628
- DTXSID
DTXSID60206783- Nikkaji
- J67.518K
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 243
Physicochemical properties
- Density
- 1.3587 · 1.3587 (rough estimate)
- refractive index
- 1.607 · 1.6070 (estimate)
- Toxicity
- 50 ims-rat: · LD50 ims-rat: 40 mg/kg ZKKOBW 84,227,75
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 ims-rat: 40 mg/kg ZKKOBW 84,227,75
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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