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N,N-Bis(1-Methylethyl)Carbamic Chloride
CAS: 19009-39-3 | C7H14ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19009-39-3
Molecular Formula:
C7H14ClNO
Molecular Mass:
163.65 g/mol
Names and Synonyms:
N,N-Bis(1-Methylethyl)Carbamic Chloride
Carbamic chloride, N,N-bis(1-methylethyl)-
Carbamoyl chloride, diisopropyl-
Carbamic chloride, bis(1-methylethyl)-
N,N-Bis(1-methylethyl)carbamic chloride
Diisopropylcarbamoyl chloride
N,N-Diisopropylcarbamoyl chloride
Diisopropylcarbamyl chloride
Diisopropylcarbamic chloride
Identifiers:
SMILES:
CC(C)N(C(=O)Cl)C(C)C
InChI:
InChI=1S/C7H14ClNO/c1-5(2)9(6(3)4)7(8)10/h5-6H,1-4H3
Key Properties
Boiling Point
90-93 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
60 °C @ Solvent: Ligroine
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 | 163.65 g/mol | CAS Common Chemistry |
| 163.648 g/mol | RDKit | |
| 163.076391748 g/mol | RDKit | |
| Boiling Point | 90-93 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)N(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14ClNO/c1-5(2)9(6(3)4)7(8)10/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RSAFAYLZKCYUQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | N,N-Bis(1-methylethyl)carbamic chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 2.4640000000000004 | RDKit |
| Molar Refractivity | 43.360000000000014 | RDKit |
