3,5-Dimethyl-4-isothiocyanato-phenol - CAS 1246818-00-7
Catalog: |
BB066955 |
Product Name: |
3,5-Dimethyl-4-isothiocyanato-phenol |
CAS: |
1246818-00-7 |
Synonyms: |
4-Isothiocyanato-3,5-dimethylphenol |
IUPAC Name: | 4-isothiocyanato-3,5-dimethylphenol |
Description: | Intermediate in the production of Xylazine metabolites. |
Molecular Weight: | 179.24 |
Molecular Formula: | C9H9NOS |
Canonical SMILES: | CC1=CC(=CC(=C1N=C=S)C)O |
InChI: | InChI=1S/C9H9NOS/c1-6-3-8(11)4-7(2)9(6)10-5-12/h3-4,11H,1-2H3 |
InChI Key: | CEUCLBRTBJPLGR-UHFFFAOYSA-N |
Solubility: | Methanol |
Appearance: | Yellow Solid |
Complexity: | 189 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 179.04048508 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 179.04048508 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 64.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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