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Molecule
3,5-Dichlorobenzonitrile
CAS: 6575-00-4 · C7H3Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6575-00-4
- Molecular Formula
- C7H3Cl2N
- Molecular Mass
- 172.01 g/mol
Identifiers
CAS Registry Number
6575-00-4
SMILES
N#Cc1cc(Cl)cc(Cl)c1
InChI Key
PUJSUOGJGIECFQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
Names and Synonyms
- 3,5-Dichlorobenzonitrile Synonym
- Benzonitrile, 3,5-dichloro- Synonym
- 3,5-Dichlorobenzonitrile Synonym
- NSC 109596 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.01 g/mol | CAS Common Chemistry |
| 172.014 g/mol | RDKit | |
| 172.008 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=C(Cl)C=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=PUJSUOGJGIECFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | 3,5-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 |
| 2.8651 | RDKit | |
| Molar Refractivity | 41.177000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.964254456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 172.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2N.
