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Molecule
Phen-2,3,4,5,6-D5-Ol-D
CAS: 13127-88-3 · C6H6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13127-88-3
- Molecular Formula
- C6H6O
- Molecular Mass
- 100.15 g/mol
Identifiers
CAS Registry Number
13127-88-3
SMILES
[2H]Oc1c([2H])c([2H])c([2H])c([2H])c1[2H]
InChI Key
ISWSIDIOOBJBQZ-QNKSCLMFSA-N
InChI
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1D,2D,3D,4D,5D/hD
Names and Synonyms
- Phen-2,3,4,5,6-D5-Ol-D Systematic Name
- Phen-2,3,4,5,6-d5-ol-d Synonym
- Phenol-d6 Synonym
- Hexadeuteriophenol Synonym
- 1,2,3,4,5-Pentadeuterio-6-deuteriooxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.15 g/mol | CAS Common Chemistry |
| 100.14961066799997 g/mol | RDKit | |
| 100.07952528799999 g/mol | RDKit | |
| 100.1496 g/mol | RDKit | |
| Canonical SMILES | OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1D,2D,3D,4D,5D/hD | CAS Common Chemistry |
| InChI Key | InChIKey=ISWSIDIOOBJBQZ-QNKSCLMFSA-N | CAS Common Chemistry |
| Melting Point | 40-40.5 °C | CAS Common Chemistry |
| Name | Phen-2,3,4,5,6-d5-ol-d | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.3921999999999999 | RDKit |
| 1.3922 | RDKit | |
| Molar Refractivity | 28.1068 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 94.113 g/mol | chempirical lib |
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 = 100.15 g/mol. Edit any field — others recompute live.
