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4-Fluoro-1,3-Phenylenediamine
CAS: 6264-67-1 | C6H7FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6264-67-1
Molecular Formula:
C6H7FN2
Molecular Mass:
126.13 g/mol
Names and Synonyms:
4-Fluoro-1,3-Phenylenediamine
1,3-Benzenediamine, 4-fluoro-
m-Phenylenediamine, 4-fluoro-
4-Fluoro-1,3-benzenediamine
4-Fluoro-m-phenylenediamine
2,4-Diamino-1-fluorobenzene
4-Fluoro-1,3-phenylenediamine
3-Amino-4-fluoroaniline
2,4-Diaminofluorobenzene
Identifiers:
SMILES:
Nc1ccc(F)c(N)c1
InChI:
InChI=1S/C6H7FN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2
Key Properties
Boiling Point
152-153 °C @ Press: 22-23 Torr
CAS Common Chemistry
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 | 126.13 g/mol | CAS Common Chemistry |
| 126.13400000000001 g/mol | RDKit | |
| 126.05932644399999 g/mol | RDKit | |
| Boiling Point | 152-153 °C @ Press: 22-23 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 35.2248 | RDKit |
