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Benzen-2,3,4,5,6-D5-Amine
CAS: 4165-61-1 | C6H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4165-61-1
Molecular Formula:
C6H7N
Molecular Weight:
98.15950888999998 g/mol
Names and Synonyms:
Benzen-2,3,4,5,6-D5-Amine
2,3,4,5,6-Pentadeuterioaniline
Aniline-d5
2,3,4,5,6-Pentadeuteroaniline
Phenyl-d5 amine
Benzen-d5-amine
Aniline-2,3,4,5,6-d5
Benzen-2,3,4,5,6-d5-amine
Identifiers:
SMILES:
[2H]c1c([2H])c([2H])c(N)c([2H])c1[2H]
InChI:
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1D,2D,3D,4D,5D
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.15950888999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.089232954 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2688000000000001 | RDKit |
| molecular_mass | 98.16 g/mol | Legacy Database |
| cas-canonical-smile | NC=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1D,2D,3D,4D,5D None | Legacy Database |
| cas-inchi-key | InChIKey=PAYRUJLWNCNPSJ-RALIUCGRSA-N None | Legacy Database |
| cas-name | Benzen-2,3,4,5,6-d5-amine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.854400000000005 | RDKit |
