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Molecule
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 Mass
- 98.16 g/mol
Identifiers
CAS Registry Number
4165-61-1
SMILES
[2H]c1c([2H])c([2H])c(N)c([2H])c1[2H]
InChI Key
PAYRUJLWNCNPSJ-RALIUCGRSA-N
InChI
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1D,2D,3D,4D,5D
Names and Synonyms
- Benzen-2,3,4,5,6-D5-Amine Systematic Name
- Benzen-2,3,4,5,6-d5-amine Synonym
- Aniline-2,3,4,5,6-d5 Synonym
- Benzen-d5-amine Synonym
- Phenyl-d5 amine Synonym
- 2,3,4,5,6-Pentadeuteroaniline Synonym
- Aniline-d5 Synonym
- 2,3,4,5,6-Pentadeuterioaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.16 g/mol | CAS Common Chemistry |
| 98.15950888999998 g/mol | RDKit | |
| 98.089232954 g/mol | RDKit | |
| 98.1595 g/mol | RDKit | |
| Canonical SMILES | NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1D,2D,3D,4D,5D | CAS Common Chemistry |
| InChI Key | InChIKey=PAYRUJLWNCNPSJ-RALIUCGRSA-N | CAS Common Chemistry |
| Name | Benzen-2,3,4,5,6-d5-amine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.2688000000000001 | RDKit |
| 1.2688 | RDKit | |
| Molar Refractivity | 30.854400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 93.129 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 98.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N.
