| Canonical Smiles | CC1=C(C=C(C=C1)C(C)O)F |
|---|---|
| IUPAC Name | 1-(3-fluoro-4-methylphenyl)ethanol |
| InChIKey | FHLXVZWMYWRBTO-UHFFFAOYSA-N |
| INCHI | 1S/C9H11FO/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5,7,11H,1-2H3 |
| Isomeric SMILES | CC1=C(C=C(C=C1)C(C)O)F |
| Alternate CAS | 503824-88-2 |
| PubChem CID | 21991393 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fluorobenzenes |
| Alternative Parents | Toluenes Aryl fluorides Secondary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Toluene - Fluorobenzene - Aryl halide - Aryl fluoride - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organofluoride - Organohalogen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 154.180 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 154.079 Da |
| Monoisotopic Mass | 154.079 Da |
| Topological Polar Surface Area | 20.200 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 127.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
