Back to Search
Molecule
N,N-Diphenylcarbamic Chloride
CAS: 83-01-2 · C13H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83-01-2
- Molecular Formula
- C13H10ClNO
- Molecular Mass
- 231.68 g/mol
Identifiers
CAS Registry Number
83-01-2
SMILES
O=C(Cl)N(c1ccccc1)c1ccccc1
InChI Key
XNBKKRFABABBPM-UHFFFAOYSA-N
InChI
InChI=1S/C13H10ClNO/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
Names and Synonyms
- N,N-Diphenylcarbamic Chloride Synonym
- Carbamic chloride, N,N-diphenyl- Synonym
- Carbamoyl chloride, diphenyl- Synonym
- Carbamic chloride, diphenyl- Synonym
- N,N-Diphenylcarbamic chloride Synonym
- Diphenylcarbamoyl chloride Synonym
- Diphenylcarbamyl chloride Synonym
- Diphenylchloroformamide Synonym
- Diphenylcarbamic chloride Synonym
- N,N-Diphenylcarbamoyl chloride Synonym
- NSC 6788 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.68 g/mol | CAS Common Chemistry |
| 231.68200000000002 g/mol | RDKit | |
| 231.682 g/mol | RDKit | |
| 231.679 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)N(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10ClNO/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=XNBKKRFABABBPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | N,N-Diphenylcarbamic chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 4.183500000000002 | RDKit |
| 4.1835 | RDKit | |
| Molar Refractivity | 66.27200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.04509162 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 231.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10ClNO.
