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3,4-Dichlorophenyl Isocyanate
CAS: 102-36-3 | C7H3Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-36-3
Molecular Formula:
C7H3Cl2NO
Molecular Mass:
188.01 g/mol
Names and Synonyms:
3,4-Dichlorophenyl Isocyanate
Benzene, 1,2-dichloro-4-isocyanato-
Isocyanic acid, 3,4-dichlorophenyl ester
1,2-Dichloro-4-isocyanatobenzene
3,4-Dichlorophenyl isocyanate
NSC 76605
3,4-Dichloroisocyanatobenzene
3,4-Dichlorobenzene isocyanate
Identifiers:
SMILES:
O=C=Nc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
Key Properties
Boiling Point
113 °C
CAS Common Chemistry
Melting Point
43 °C
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 | 188.01 g/mol | CAS Common Chemistry |
| 188.01299999999998 g/mol | RDKit | |
| 186.959169076 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,4-Dichlorophenyl_isocyanate | CAS Common Chemistry |
| Boiling Point | 113 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=MFUVCHZWGSJKEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 3,4-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 |
| Molar Refractivity | 44.24350000000001 | RDKit |
