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Molecule
4-Fluoro-1,3-Phenylenediamine
CAS: 6264-67-1 · C6H7FN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6264-67-1
- Molecular Formula
- C6H7FN2
- Molecular Mass
- 126.13 g/mol
Identifiers
CAS Registry Number
6264-67-1
SMILES
Nc1ccc(F)c(N)c1
InChI Key
QNDFYLBDUWCFJO-UHFFFAOYSA-N
InChI
InChI=1S/C6H7FN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2
Names and Synonyms
- 4-Fluoro-1,3-Phenylenediamine Synonym
- 1,3-Benzenediamine, 4-fluoro- Synonym
- m-Phenylenediamine, 4-fluoro- Synonym
- 4-Fluoro-1,3-benzenediamine Synonym
- 4-Fluoro-m-phenylenediamine Synonym
- 2,4-Diamino-1-fluorobenzene Synonym
- 4-Fluoro-1,3-phenylenediamine Synonym
- 3-Amino-4-fluoroaniline Synonym
- 2,4-Diaminofluorobenzene 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=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7FN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QNDFYLBDUWCFJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-1,3-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 |
| Boiling Point | 152-153 °C @ 22-23 Torr | CAS Common Chemistry |
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
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MW = 126.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7FN2.
