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538-07-8 molecular structure
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bis(2-chloroethyl)(ethyl)amine

ChemBase ID: 127709
Molecular Formular: C6H13Cl2N
Molecular Mass: 170.08012
Monoisotopic Mass: 169.04250478
SMILES and InChIs

SMILES:
CCN(CCCl)CCCl
Canonical SMILES:
ClCCN(CCCl)CC
InChI:
InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3
InChIKey:
UQZPGHOJMQTOHB-UHFFFAOYSA-N

Cite this record

CBID:127709 http://www.chembase.cn/molecule-127709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(2-chloroethyl)(ethyl)amine
IUPAC Traditional name
HN1 (nitrogen mustard)
Synonyms
HN1 (nitrogen mustard)
CAS Number
538-07-8
PubChem SID
162222027
PubChem CID
10848
Chemspider ID
10391
MeSH Name
bis(2-chloroethyl)ethylamine
Wikipedia Title
HN1_(nitrogen_mustard)

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.984945  LogD (pH = 7.4) 1.8403101 
Log P 1.8759571  Molar Refractivity 43.4233 cm3
Polarizability 16.97392 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Colourless, liquid expand Show data source
Melting Point
-34°C expand Show data source
Boiling Point
85.5°C expand Show data source
Density
1.0861 g mL-1 (at 20 °C) expand Show data source
Odor
Ichtyal, ammoniacal expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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