5-Methyl-4-nitroso-2-(propan-2-yl)phenyl bis(2-chloroethyl)carbamate
Basic information
- CAS
6333-64-8- Standard SMILES
Cc1cc(OC(=O)N(CCCl)CCCl)c(C(C)C)cc1N=O- InChIKey
BCEURHPMLHVCKU-UHFFFAOYSA-N- Molecular formula
- C15H20Cl2N2O3
- Average molar mass
- 347.2 g/mol
- Monoisotopic mass
- 346.0850979
Names & identifiers
- Preferred name
- 5-Methyl-4-nitroso-2-(propan-2-yl)phenyl bis(2-chloroethyl)carbamate
- IUPAC
- (5-methyl-4-nitroso-2-propan-2-ylphenyl) N,N-bis(2-chloroethyl)carbamate
- English name
- (5-methyl-4-nitroso-2-propan-2-yl-phenyl) N,N-bis(2-chloroethyl)carbam ate
- Molecular formula
- C15H20Cl2N2O3
- Molecular weight
- 347.24
Names & synonyms
6333-64-85-methyl-4-nitroso-2-(propan-2-yl)phenyl bis(2-chloroethyl)carbamateNSC15411DTXSID00280087NSC-15411Carbamic acid, bis(2-chloroethyl)-, 6-nitrosothymyl ester (8CI)(5-methyl-4-nitroso-2-propan-2-yl-phenyl) N,N-bis(2-chloroethyl)carbam ate
Database identifiers
- CAS
6333-64-8- PubChem CID
- 225718
- DTXSID
DTXSID00280087
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- Boiling point
- 473.4 · 473.4±45.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- -1.97 · -1.97±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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