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Molecule
3,4-Difluorobenzylamine
CAS: 72235-53-1 · C7H7F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72235-53-1
- Molecular Formula
- C7H7F2N
- Molecular Mass
- 143.14 g/mol
Identifiers
CAS Registry Number
72235-53-1
SMILES
NCc1ccc(F)c(F)c1
InChI Key
PHLZUDXEBCQHKM-UHFFFAOYSA-N
InChI
InChI=1S/C7H7F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
Names and Synonyms
- 3,4-Difluorobenzylamine Synonym
- Benzenemethanamine, 3,4-difluoro- Synonym
- 3,4-Difluorobenzenemethanamine Synonym
- 3,4-Difluorobenzylamine Synonym
- [(3,4-Difluorophenyl)methyl]amine Synonym
- 1-(3,4-Difluorophenyl)methanamine Synonym
- (3,4-Difluorophenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.14 g/mol | CAS Common Chemistry |
| 143.136 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PHLZUDXEBCQHKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Difluorobenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.4235 | RDKit |
| Molar Refractivity | 34.24940000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 143.054655664 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
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MW = 143.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7F2N.
