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N,N-Bis(2-chloroethyl)carbamoyl Chloride - ≥96.0%, high purity , CAS No.2998-56-3
Basic Description
Synonyms
N,N-Bis(2-chloroethyl)carbamoyl Chloride | 2998-56-3 | Bis(2-chloroethyl)carbamic chloride | Carbamic chloride, bis(2-chloroethyl)- | Bis(2-chloroethyl)carbamoyl chloride | EINECS 221-075-8 | TL 460 | BRN 1765484 | Carbamoyl chloride, bis(2-chloroethyl)- | SCHEMBL571432 | 2-
Specifications & Purity
≥96%
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic nitrogen compounds
Class
Organonitrogen compounds
Subclass
Nitrogen mustard compounds
Intermediate Tree Nodes
Not available
Direct Parent
Nitrogen mustard compounds
Alternative Parents
Organic carbonic acids and derivatives Carbamic acid halides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
Molecular Framework
Aliphatic acyclic compounds
Substituents
Nitrogen mustard - Carbonic acid derivative - Carbamic acid derivative - Carbamic acid halide - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as nitrogen mustard compounds. These are compounds having two beta-haloalkyl groups bound to a nitrogen atom.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488185253
IUPAC Name
N,N-bis(2-chloroethyl)carbamoyl chloride
INCHI
InChI=1S/C5H8Cl3NO/c6-1-3-9(4-2-7)5(8)10/h1-4H2
InChIKey
JAHXVUPWHXMPLG-UHFFFAOYSA-N
Smiles
C(CCl)N(CCCl)C(=O)Cl
Isomeric SMILES
C(CCl)N(CCCl)C(=O)Cl
RTECS
FD2200000
Molecular Weight
204.48
Reaxy-Rn
1765484
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1765484&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Sensitive to humidity
Refractive Index
1.51
Flash Point(°C)
129 °C
Boil Point(°C)
125°C/3mmHg(lit.)
Molecular Weight
204.480 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
4
Exact Mass
202.967 Da
Monoisotopic Mass
202.967 Da
Topological Polar Surface Area
20.300 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
103.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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