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Molecule
N,N-Bis(2-Chloroethyl)Carbamic Chloride
CAS: 2998-56-3 · C5H8Cl3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2998-56-3
- Molecular Formula
- C5H8Cl3NO
- Molecular Mass
- 204.48 g/mol
Identifiers
CAS Registry Number
2998-56-3
SMILES
O=C(Cl)N(CCCl)CCCl
InChI Key
JAHXVUPWHXMPLG-UHFFFAOYSA-N
InChI
InChI=1S/C5H8Cl3NO/c6-1-3-9(4-2-7)5(8)10/h1-4H2
Names and Synonyms
- N,N-Bis(2-Chloroethyl)Carbamic Chloride Synonym
- Carbamic chloride, N,N-bis(2-chloroethyl)- Synonym
- Carbamoyl chloride, bis(2-chloroethyl)- Synonym
- Carbamic chloride, bis(2-chloroethyl)- Synonym
- N,N-Bis(2-chloroethyl)carbamic chloride Synonym
- Bis(2-chloroethyl)carbamoyl chloride Synonym
- N,N-Bis(2-chloroethyl)carbamoyl chloride Synonym
- N,N-Bis(β-chloroethyl)carbamoyl chloride Synonym
- NSC 73023 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.48 g/mol | CAS Common Chemistry |
| 204.48399999999998 g/mol | RDKit | |
| 204.484 g/mol | RDKit | |
| 204.475 g/mol | chempirical lib | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.317 g/cm3 @ 20 °C | 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.1248000000000005 | RDKit |
| 2.1248 | RDKit | |
| Molar Refractivity | 44.26200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 202.967146916 g/mol | RDKit |
| Boiling Point | 92-96 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 204.48 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
