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Molecule
N,N-Bis(1-Methylethyl)Carbamic Chloride
CAS: 19009-39-3 · C7H14ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19009-39-3
- Molecular Formula
- C7H14ClNO
- Molecular Mass
- 163.65 g/mol
Identifiers
CAS Registry Number
19009-39-3
SMILES
CC(C)N(C(=O)Cl)C(C)C
InChI Key
RSAFAYLZKCYUQW-UHFFFAOYSA-N
InChI
InChI=1S/C7H14ClNO/c1-5(2)9(6(3)4)7(8)10/h5-6H,1-4H3
Names and Synonyms
- N,N-Bis(1-Methylethyl)Carbamic Chloride Systematic Name
- Carbamic chloride, N,N-bis(1-methylethyl)- Synonym
- Carbamoyl chloride, diisopropyl- Synonym
- Carbamic chloride, bis(1-methylethyl)- Synonym
- N,N-Bis(1-methylethyl)carbamic chloride Synonym
- Diisopropylcarbamoyl chloride Synonym
- N,N-Diisopropylcarbamoyl chloride Synonym
- Diisopropylcarbamyl chloride Synonym
- Diisopropylcarbamic chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.65 g/mol | CAS Common Chemistry |
| 163.648 g/mol | RDKit | |
| 163.645 g/mol | chempirical lib | |
| 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.4640000000000004 | RDKit |
| 2.464 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 43.360000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 163.076391748 g/mol | RDKit |
| Boiling Point | 90-93 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 163.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14ClNO.
