1-(2-hydroxy-4,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 170484
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(c(cc(c(c1)C(=O)C)O)C)C
• Canonical SMILES: CC(=O)c1cc(C)c(cc1O)C
• InChI: InChI=1S/C10H12O2/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3
• InChIKey: YXVSURZEXVMUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4,5-dimethylphenyl)ethanone
• Synonyms: 2'-Hydroxy-4',5'-dimethylacetophenone; 1-(2-Hydroxy-4,5-dimethylphenyl)ethanone; 2-Acetyl-4,5-dimethylphenol; 4',5'-Dimethyl-2'-hydroxyacetophenone; 2'-Hydroxy-4',5'-dimethylacetophenone; 2'-羟基-4',5'-二甲基苯乙酮

Database IDs

• CAS Number: 36436-65-4
• EC Number: 253-035-0
• MDL Number: MFCD00002306
• PubChem SID: 164226394
• PubChem CID: 118976

CALCULATED PROPERTIES

• Acid pKa: 9.586397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9041355
• LogD (pH = 7.4): 2.9013715
• Log P: 2.9041708
• Molar Refractivity: 48.5241 cm^3
• Polarizability: 18.194113 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - H941470

A hydroxyacetophenone derivative used in the preparation of herbicides as well as chalcone derivatives with antibacterial activity.

REFERENCES

• Khilya, V.P. et al.: Khim. Geterotsik. Soed., 2, 192 (1986)