4'-Hydroxy-3'-methylacetophenone - CAS 876-02-8
Catalog: |
BB038544 |
Product Name: |
4'-Hydroxy-3'-methylacetophenone |
CAS: |
876-02-8 |
Synonyms: |
1-(3-Methyl-4-hydroxyphenyl)ethanone; 2-Methyl-4-acetylphenol; 3'-Methyl-4'-hydroxyacetophenone; 4-Acetyl-2-methylphenol; 4-Hydroxyl-3-methylacetophenone; NSC 63365; 1-(4-hydroxy-3-methylphenyl)ethan-1-one; 4-Acetyl-2-methylphenol |
IUPAC Name: | 1-(4-hydroxy-3-methylphenyl)ethanone |
Description: | 4'-Hydroxy-3'-methylacetophenone is a phenolic volatile compound isolated from Hawaiian green coffee beans (Coffea Arabica L.), which has strong antioxidant activity. It also can be used to synthesize heterocyclic compounds with antimycobacterial activity. |
Molecular Weight: | 150.17 |
Molecular Formula: | C9H10O2 |
Canonical SMILES: | CC1=C(C=CC(=C1)C(=O)C)O |
InChI: | InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3 |
InChI Key: | LXBHHIZIQVZGFN-UHFFFAOYSA-N |
Boiling Point: | 301.6±22.0°C at 760 mmHg |
Melting Point: | 106-108°C |
Purity: | ≥95% |
Density: | 1.106 g/cm3 |
Solubility: | Soluble in Chloroform (Slightly), Methanol (Slightly) |
Appearance: | White to Pale Beige Solid |
Storage: | Store at 2-8°C under inert atmosphere |
MDL: | MFCD00002231 |
LogP: | 1.90320 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111991441-A | Anti-inflammatory pharmaceutical composition and application thereof | 20200908 |
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PMID | Publication Date | Title | Journal |
16043043 | 20050901 | DFT studies, vibrational spectra and conformational stability of 4-hydroxy-3-methylacetophenone and 4-hydroxy-3-methoxyacetophenone | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
Complexity: | 154 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 150.068079557 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 150.068079557 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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