Back to Search
Molecule
4-Ethoxy-2,3-Difluorobenzonitrile
CAS: 126162-96-7 · C9H7F2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126162-96-7
- Molecular Formula
- C9H7F2NO
- Molecular Mass
- 183.16 g/mol
Identifiers
CAS Registry Number
126162-96-7
SMILES
CCOc1ccc(C#N)c(F)c1F
InChI Key
NVCHMZSUFSRXTF-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F2NO/c1-2-13-7-4-3-6(5-12)8(10)9(7)11/h3-4H,2H2,1H3
Names and Synonyms
- 4-Ethoxy-2,3-Difluorobenzonitrile Systematic Name
- Benzonitrile, 4-ethoxy-2,3-difluoro- Synonym
- 4-Ethoxy-2,3-difluorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.16 g/mol | CAS Common Chemistry |
| 183.15699999999995 g/mol | RDKit | |
| 183.157 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OCC)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F2NO/c1-2-13-7-4-3-6(5-12)8(10)9(7)11/h3-4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NVCHMZSUFSRXTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | 4-Ethoxy-2,3-difluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 2.2351799999999997 | RDKit |
| 2.2352 | RDKit | |
| Molar Refractivity | 42.24200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 183.049570284 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
Convert
Quick conversion
MW = 183.16 g/mol. Edit any field — others recompute live.
