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36436-65-4 molecular structure
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1-(2-hydroxy-4,5-dimethylphenyl)ethan-1-one

ChemBase ID: 170484
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

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

Cite this record

CBID:170484 http://www.chembase.cn/molecule-170484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
36436-65-4
EC Number
253-035-0
MDL Number
MFCD00002306
PubChem SID
164226394
PubChem CID
118976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.586397  H Acceptors
H Donor LogD (pH = 5.5) 2.9041355 
LogD (pH = 7.4) 2.9013715  Log P 2.9041708 
Molar Refractivity 48.5241 cm3 Polarizability 18.194113 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-90°C expand Show data source
MSDS Link
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TSCA Listed
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Purity
98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H941470 external link
A hydroxyacetophenone derivative used in the preparation of herbicides as well as chalcone derivatives with antibacterial activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Khilya, V.P. et al.: Khim. Geterotsik. Soed., 2, 192 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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