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Phenylcarbylamine Chloride
CAS: 622-44-6 | C7H5Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-44-6
Molecular Formula:
C7H5Cl2N
Molecular Mass:
174.03 g/mol
Names and Synonyms:
Phenylcarbylamine Chloride
Dichloro(phenylimino)methane
N-(Phenylimino)phosgene
N-Phenylimidoyl dichloride
Phenylcarbonimidic dichloride
NSC 2051
Carbonimidic dichloride, N-phenyl-
Imidocarbonyl chloride, phenyl-
Carbonimidic dichloride, phenyl-
N-Phenylcarbonimidic dichloride
Phenyl isocyanide, dichloride
Phenyl carbylamine chloride
Carbonic dichloride, (phenylimino)-
Benzenamine, N-(dichloromethylene)-
N-(Dichloromethylene)aniline
N-Phenylimidophosgene
Phenylisonitrile dichloride
(Phenylimino)carbonyl dichloride
Phenylimidocarbonyl chloride
N-Phenyliminocarbonyl dichloride
N-Phenylcarbimide dichloride
1,1-Dichloro-N-phenylmethanimine
Identifiers:
SMILES:
ClC(Cl)=Nc1ccccc1
InChI:
InChI=1S/C7H5Cl2N/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
210 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
19.5 °C
CAS Common Chemistry
Density
1.29 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 | 174.03 g/mol | CAS Common Chemistry |
| 174.03000000000003 g/mol | RDKit | |
| 172.97990452 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.285 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylcarbylamine_chloride | CAS Common Chemistry |
| Boiling Point | 210 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)=NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2N/c8-7(9)10-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=TTWWZVGVBRPHLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19.5 °C | CAS Common Chemistry |
| Name | N-Phenylcarbonimidic dichloride | CAS Common Chemistry |
| Phenylcarbylamine chloride | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.151700000000001 | RDKit |
| Molar Refractivity | 45.243000000000016 | RDKit |
