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10139-84-1 molecular structure
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1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one

ChemBase ID: 84566
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
O=C(c1ccc(c(c1O)C)O)C
Canonical SMILES:
CC(=O)c1ccc(c(c1O)C)O
InChI:
InChI=1S/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H3
InChIKey:
KMTLZBUHQPQFAV-UHFFFAOYSA-N

Cite this record

CBID:84566 http://www.chembase.cn/molecule-84566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one
IUPAC Traditional name
1-(2,4-dihydroxy-3-methylphenyl)ethanone
Synonyms
2',4'-Dihydroxy-3'-methylacetophenone
1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one
2′,4′-Dihydroxy-3′-methylacetophenone
2',4'-二羟基-3'-甲基苯乙酮
CAS Number
10139-84-1
MDL Number
MFCD00010817
PubChem SID
162071682
24857845
PubChem CID
592139

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 592139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.3037  H Acceptors
H Donor LogD (pH = 5.5) 2.0865066 
LogD (pH = 7.4) 2.036369  Log P 2.0871842 
Molar Refractivity 45.4638 cm3 Polarizability 17.0541 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-156°C expand Show data source
153-156 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
98% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
CH3C6H2(OH)2COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 296244 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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