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N,N-Bis(2-Chloroethyl)Carbamic Chloride
CAS: 2998-56-3 | C5H8Cl3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2998-56-3
Molecular Formula:
C5H8Cl3NO
Molecular Mass:
204.48 g/mol
Names and Synonyms:
N,N-Bis(2-Chloroethyl)Carbamic Chloride
Carbamic chloride, N,N-bis(2-chloroethyl)-
Carbamoyl chloride, bis(2-chloroethyl)-
Carbamic chloride, bis(2-chloroethyl)-
N,N-Bis(2-chloroethyl)carbamic chloride
Bis(2-chloroethyl)carbamoyl chloride
N,N-Bis(2-chloroethyl)carbamoyl chloride
N,N-Bis(β-chloroethyl)carbamoyl chloride
NSC 73023
Identifiers:
SMILES:
O=C(Cl)N(CCCl)CCCl
InChI:
InChI=1S/C5H8Cl3NO/c6-1-3-9(4-2-7)5(8)10/h1-4H2
Key Properties
Boiling Point
92-96 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
101-103 °C
CAS Common Chemistry
Density
1.32 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.48 g/mol | CAS Common Chemistry |
| 204.48399999999998 g/mol | RDKit | |
| 202.967146916 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.317 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 92-96 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)N(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Cl3NO/c6-1-3-9(4-2-7)5(8)10/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JAHXVUPWHXMPLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-103 °C | CAS Common Chemistry |
| Name | N,N-Bis(2-chloroethyl)carbamic chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 2.1248000000000005 | RDKit |
| Molar Refractivity | 44.26200000000002 | RDKit |
