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3-Chloro-2-Fluorobenzonitrile
CAS: 94087-40-8 | C7H3ClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94087-40-8
Molecular Formula:
C7H3ClFN
Molecular Mass:
155.56 g/mol
Names and Synonyms:
3-Chloro-2-Fluorobenzonitrile
Benzonitrile, 3-chloro-2-fluoro-
3-Chloro-2-fluorobenzonitrile
2-Fluoro-3-chlorobenzonitrile
Identifiers:
SMILES:
N#Cc1cccc(Cl)c1F
InChI:
InChI=1S/C7H3ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
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 | 155.56 g/mol | CAS Common Chemistry |
| 155.55899999999997 g/mol | RDKit | |
| 154.993804996 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=C(Cl)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CHKLNKWJIDQKFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2-fluorobenzonitrile | 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 | 2.3507800000000003 | RDKit |
| Molar Refractivity | 36.12500000000001 | RDKit |
