Phenol
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CAS Number 108-95-2
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Catalog Number io-2828
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Classification Acids
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Molecular Weight 94.1100
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SMILES C1=CC=C(C=C1)O
| Size | QTY | Notes | |
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Phenol is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate.
| 1 | phenol |
| 2 | carbolic acid |
| 3 | Hydroxybenzene |
| 4 | Phenic acid |
| 5 | Oxybenzene |
| Molecular Formula | C6H6O |
|---|---|
| Canonical SMILES | C1=CC=C(C=C1)O |
| Isomeric SMILES | C1=CC=C(C=C1)O |
| Molecular Weight | 94.1100 |
| InChIKey | ISWSIDIOOBJBQZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H |
| XLogP | 1.5000 |
| ExactMass | 94.0419 |
| MonoisotopicMass | 94.0419 |
| TPSA | 20.2000 |
| Complexity | 46.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 1 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 7 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 339002 |
| PatentFamilyCount | 186263 |
| LiteratureCount | 126299 |
