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Nitrosobis (2-chloroethyl) amine

CAT: 0926-FN177946-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FN177946-01Size:100 mg
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CAS Number
67856-68-2
Smiles
C (CCl) N (CCCl) N=O
Molecular Formula
C4H8Cl2N2O
Molecular Weight
171.02 g/mol
Controlled
No

Chemical Information

N-Nitrosobis(2-chloroethyl)amine
CAS Number67856-68-2
PubChem CID45205
IUPAC NameN,N-bis(2-chloroethyl)nitrous amide
Molecular FormulaC4H8Cl2N2O
Molecular Weight171.02
XLogP1.1
Topological Polar Surface Area32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity75
SMILES
C(CCl)N(CCCl)N=O
InChI
InChI=1S/C4H8Cl2N2O/c5-1-3-8(7-9)4-2-6/h1-4H2
InChIKey
VWQXNTZBSSUTAB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Nitrosobis(2-chloroethyl)amine
CAS: 67856-68-2
CID: 45205
Formula: C4H8Cl2N2O
MW: 171.02
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.02
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass170.0013683
Monoisotopic Mass170.0013683
Topological Polar Surface Area32.7 Ų
Heavy Atom Count9
Formal Charge0
Complexity75
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TRC-N525200-1GNitrosobis(2-hydroxyethyl)amine
sc-208052CN-Nitrosobis (2-hydroxypropyl) amine
TRC-N525225-10MGN-Nitrosobis(2-hydroxypropyl)amine
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