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711-79-5 molecular structure
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1-(1-hydroxynaphthalen-2-yl)ethan-1-one

ChemBase ID: 16875
Molecular Formular: C12H10O2
Molecular Mass: 186.2066
Monoisotopic Mass: 186.06807956
SMILES and InChIs

SMILES:
c12c(ccc(c1O)C(=O)C)cccc2
Canonical SMILES:
CC(=O)c1ccc2c(c1O)cccc2
InChI:
InChI=1S/C12H10O2/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-7,14H,1H3
InChIKey:
JBGJVMVWYWUVOW-UHFFFAOYSA-N

Cite this record

CBID:16875 http://www.chembase.cn/molecule-16875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-hydroxynaphthalen-2-yl)ethan-1-one
IUPAC Traditional name
1-(1-hydroxynaphthalen-2-yl)ethanone
Synonyms
2-ACETO-1-NAPHTHOL
1-(1-hydroxynaphthalen-2-yl)ethanone
1′-Hydroxy-2′-acetonaphthone
2-Acetyl-1-naphthol
1-Hydroxy-2-acetonaphthone
2-Acetyl-1-hydroxynaphthalene
1'-Hydroxy-2'-acetonaphthone
2-Acetyl-1-naphthol
1-(1-Hydroxy-naphthalen-2-yl)-ethanone
2-乙酰基-1-萘酚
1-羟基-2-乙酰萘
CAS Number
711-79-5
EC Number
211-918-8
MDL Number
MFCD00003963
Beilstein Number
1868084
PubChem SID
24852216
160980182
PubChem CID
69733

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.756962  H Acceptors
H Donor LogD (pH = 5.5) 2.8665664 
LogD (pH = 7.4) 2.8482683  Log P 2.8668048 
Molar Refractivity 54.8919 cm3 Polarizability 22.21592 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
98-100 °C(lit.) expand Show data source
98-100°C expand Show data source
98-100°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOC10H6COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210365 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 205664 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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