Back to Search
Molecule
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
Identifiers
CAS Registry Number
622-44-6
SMILES
ClC(Cl)=Nc1ccccc1
InChI Key
TTWWZVGVBRPHLE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2N/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Phenylcarbylamine Chloride Synonym
- Dichloro(phenylimino)methane Synonym
- N-(Phenylimino)phosgene Synonym
- N-Phenylimidoyl dichloride Synonym
- Phenylcarbonimidic dichloride Synonym
- NSC 2051 Synonym
- Carbonimidic dichloride, N-phenyl- Synonym
- Imidocarbonyl chloride, phenyl- Synonym
- Carbonimidic dichloride, phenyl- Synonym
- N-Phenylcarbonimidic dichloride Synonym
- Phenyl isocyanide, dichloride Synonym
- Phenyl carbylamine chloride Synonym
- Carbonic dichloride, (phenylimino)- Synonym
- Benzenamine, N-(dichloromethylene)- Synonym
- N-(Dichloromethylene)aniline Synonym
- N-Phenylimidophosgene Synonym
- Phenylisonitrile dichloride Synonym
- (Phenylimino)carbonyl dichloride Synonym
- Phenylimidocarbonyl chloride Synonym
- N-Phenyliminocarbonyl dichloride Synonym
- N-Phenylcarbimide dichloride Synonym
- 1,1-Dichloro-N-phenylmethanimine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.03 g/mol | CAS Common Chemistry |
| 174.03000000000003 g/mol | RDKit | |
| 174.024 g/mol | chempirical lib | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.285 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylcarbylamine_chloride | 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 |
| 3.1517 | RDKit | |
| Molar Refractivity | 45.243000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.97990452 g/mol | RDKit |
| Boiling Point | 210 °C @ 760 Torr | CAS Common Chemistry |
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 = 174.03 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
