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5-Fluoro-2-Methylbenzenemethanamine
CAS: 261951-69-3 | C8H10FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261951-69-3
Molecular Formula:
C8H10FN
Molecular Weight:
139.173 g/mol
Names and Synonyms:
5-Fluoro-2-Methylbenzenemethanamine
Benzenemethanamine, 5-fluoro-2-methyl-
5-Fluoro-2-methylbenzenemethanamine
5-Fluoro-2-methylbenzylamine
(5-Fluoro-2-methylphenyl)methanamine
Identifiers:
SMILES:
Cc1ccc(F)cc1CN
InChI:
InChI=1S/C8H10FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,5,10H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 139.173 g/mol | RDKit |
| Exact | Exact Molecular Weight | 139.07972754 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 26.02 Ų | RDKit |
| Physical Properties | LogP | 1.59282 | RDKit |
| molecular_mass | 139.17 g/mol | Legacy Database | |
| cas-canonical-smile | FC1=CC=C(C(=C1)CN)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H10FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,5,10H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=KDOUBUZYGVSSLM-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 5-Fluoro-2-methylbenzenemethanamine | Legacy Database | |
| Molar | Molar Refractivity | 39.028400000000005 | RDKit |
