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Molecule
3,5-Dichlorophenyl Isocyanate
CAS: 34893-92-0 · C7H3Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34893-92-0
- Molecular Formula
- C7H3Cl2NO
- Molecular Mass
- 188.01 g/mol
Identifiers
CAS Registry Number
34893-92-0
SMILES
O=C=Nc1cc(Cl)cc(Cl)c1
InChI Key
XEFUJGURFLOFAN-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
Names and Synonyms
- 3,5-Dichlorophenyl Isocyanate Synonym
- Benzene, 1,3-dichloro-5-isocyanato- Synonym
- 1,3-Dichloro-5-isocyanatobenzene Synonym
- 3,5-Dichlorophenyl isocyanate Synonym
- 3,5-Dichloro-1-isocyanatobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.01 g/mol | CAS Common Chemistry |
| 188.01299999999998 g/mol | RDKit | |
| 188.013 g/mol | RDKit | |
| 188.007 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NC=1C=C(Cl)C=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XEFUJGURFLOFAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dichlorophenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.960700000000001 | RDKit |
| 2.9607 | RDKit | |
| Molar Refractivity | 44.24350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.959169076 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
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MW = 188.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2NO.
