Back to Search
Molecule
4-Fluoro-1,2-Phenylenediamine
CAS: 367-31-7 · C6H7FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 367-31-7
- Molecular Formula
- C6H7FN2
- Molecular Mass
- 126.13 g/mol
Identifiers
CAS Registry Number
367-31-7
SMILES
Nc1ccc(F)cc1N
InChI Key
KWEWNOOZQVJONF-UHFFFAOYSA-N
InChI
InChI=1S/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2
Names and Synonyms
- 4-Fluoro-1,2-Phenylenediamine Systematic Name
- 1,2-Benzenediamine, 4-fluoro- Synonym
- o-Phenylenediamine, 4-fluoro- Synonym
- 4-Fluoro-1,2-benzenediamine Synonym
- 4-Fluoro-o-phenylenediamine Synonym
- 4-Fluoro-1,2-phenylenediamine Synonym
- 1,2-Diamino-4-fluorobenzene Synonym
- 4-Fluoro-1,2-diaminobenzene Synonym
- 2-Amino-5-fluoroaniline Synonym
- 5-Fluoro-1,2-diaminobenzene Synonym
- 3,4-Diamino-1-fluorobenzene Synonym
- (4-Fluorophenyl)-1,2-diamine Synonym
- 5-Fluorobenzene-1,2-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.13 g/mol | CAS Common Chemistry |
| 126.13400000000001 g/mol | RDKit | |
| 126.134 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(N)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KWEWNOOZQVJONF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | 4-Fluoro-1,2-phenylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.9901000000000002 | RDKit |
| 0.9901 | RDKit | |
| Molar Refractivity | 35.2248 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 126.05932644399999 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 = 126.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7FN2.
