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Phen-2,3,4,5,6-D5-Ol-D
CAS: 13127-88-3 | C6H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13127-88-3
Molecular Formula:
C6H6O
Molecular Weight:
100.14961066799997 g/mol
Names and Synonyms:
Phen-2,3,4,5,6-D5-Ol-D
1,2,3,4,5-Pentadeuterio-6-deuteriooxybenzene
Hexadeuteriophenol
Phenol-d6
Phen-2,3,4,5,6-d5-ol-d
Identifiers:
SMILES:
[2H]Oc1c([2H])c([2H])c([2H])c([2H])c1[2H]
InChI:
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1D,2D,3D,4D,5D/hD
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 100.15 g/mol | Legacy Database |
| cas-canonical-smile | OC=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1D,2D,3D,4D,5D/hD None | Legacy Database |
| cas-inchi-key | InChIKey=ISWSIDIOOBJBQZ-QNKSCLMFSA-N None | Legacy Database |
| cas-melting-point | 40-40.5 °C None | Legacy Database |
| cas-name | Phen-2,3,4,5,6-d5-ol-d None | Legacy Database |
| LogP | 1.3921999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.14961066799997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.07952528799999 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.1068 | RDKit |
