Toluene
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CAS Number 108-88-3
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Catalog Number io-3117
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Classification Hydrocarbons
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Molecular Weight 92.1400
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SMILES CC1=CC=CC=C1
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Toluene is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes.
| 1 | toluene |
| 2 | methylbenzene |
| 3 | toluol |
| 4 | Phenylmethane |
| 5 | methacide |
| Molecular Formula | C7H8 |
|---|---|
| Canonical SMILES | CC1=CC=CC=C1 |
| Isomeric SMILES | CC1=CC=CC=C1 |
| Molecular Weight | 92.1400 |
| InChIKey | YXFVVABEGXRONW-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 |
| XLogP | 2.7000 |
| ExactMass | 92.0626 |
| MonoisotopicMass | 92.0626 |
| TPSA | 0.0000 |
| Complexity | 42.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 0 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 7 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 279316 |
| PatentFamilyCount | 159368 |
| LiteratureCount | 117179 |
