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3,4-Dichlorobenzonitrile
CAS: 6574-99-8 | C7H3Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6574-99-8
Molecular Formula:
C7H3Cl2N
Molecular Mass:
172.01 g/mol
Names and Synonyms:
3,4-Dichlorobenzonitrile
Benzonitrile, 3,4-dichloro-
3,4-Dichlorobenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
Key Properties
Boiling Point
129-130 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
72.1 °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 | 172.01 g/mol | CAS Common Chemistry |
| 172.014 g/mol | RDKit | |
| 170.964254456 g/mol | RDKit | |
| Boiling Point | 129-130 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KUWBYWUSERRVQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72.1 °C | CAS Common Chemistry |
| Name | 3,4-Dichlorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.8650800000000007 | RDKit |
| Molar Refractivity | 41.17700000000001 | RDKit |
