Back to Search
Molecule
4-Amino-2-Chloro-3-Fluorobenzonitrile
CAS: 757247-99-7 · C7H4ClFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 757247-99-7
- Molecular Formula
- C7H4ClFN2
- Molecular Mass
- 170.57 g/mol
Identifiers
CAS Registry Number
757247-99-7
SMILES
N#Cc1ccc(N)c(F)c1Cl
InChI Key
XSTLYVVLZCCQOC-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClFN2/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2H,11H2
Names and Synonyms
- 4-Amino-2-Chloro-3-Fluorobenzonitrile Systematic Name
- Benzonitrile, 4-amino-2-chloro-3-fluoro- Synonym
- 4-Amino-2-chloro-3-fluorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.57 g/mol | CAS Common Chemistry |
| 170.574 g/mol | RDKit | |
| 170.571 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(N)C(F)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClFN2/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XSTLYVVLZCCQOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2-chloro-3-fluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.93298 | RDKit |
| 1.933 | RDKit | |
| Molar Refractivity | 40.537400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.004704028 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 = 170.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClFN2.
