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118-93-4 molecular structure
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1-(2-hydroxyphenyl)ethan-1-one

ChemBase ID: 69522
Molecular Formular: C8H8O2
Molecular Mass: 136.14792
Monoisotopic Mass: 136.0524295
SMILES and InChIs

SMILES:
C(=O)(C)c1c(cccc1)O
Canonical SMILES:
CC(=O)c1ccccc1O
InChI:
InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
InChIKey:
JECYUBVRTQDVAT-UHFFFAOYSA-N

Cite this record

CBID:69522 http://www.chembase.cn/molecule-69522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxyphenyl)ethan-1-one
IUPAC Traditional name
o-acetylphenol
Synonyms
2-Acetylphenol
2′-Hydroxyacetophenone
1-(2-hydroxyphenyl)ethanone
2'-Hydroxyacetophenone
2'-Hydroxyacetophenone
o-Hydroxyacetophenone
2-乙酰苯酚
2′-羟基苯乙酮
2'-羟基苯乙酮,
CAS Number
118-93-4
EC Number
204-288-0
MDL Number
MFCD00002219
Beilstein Number
386123
PubChem SID
24895486
24878540
24901776
162035248
PubChem CID
8375
FEMA ID
3548
Council of Europe Number
4136
Flavis Number
7.124

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.146532  H Acceptors
H Donor LogD (pH = 5.5) 1.8772308 
LogD (pH = 7.4) 1.8696682  Log P 1.877328 
Molar Refractivity 38.4417 cm3 Polarizability 14.666499 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
3-6 °C(lit.) expand Show data source
3-6°C expand Show data source
3-6°C expand Show data source
Boiling Point
213 °C/717 mmHg(lit.) expand Show data source
218°C expand Show data source
90-92°C/10mm expand Show data source
Flash Point
106 °C expand Show data source
106°C expand Show data source
106°C(222°F) expand Show data source
222.8 °F expand Show data source
Density
1.130 expand Show data source
1.131 expand Show data source
1.131 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5584 expand Show data source
1.56 expand Show data source
n20/D 1.558(lit.) expand Show data source
n20/D 1.559 expand Show data source
Vapor Pressure
~0.2 mmHg ( 20 °C) expand Show data source
Vapor Density
4.7 (vs air) expand Show data source
Organoleptic
hawthorne; herbaceous; sweet expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
AM8575000 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
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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
NI expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
Linear Formula
HOC6H4COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W354805 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum
Sigma Aldrich - H18607 external link
Packaging
5, 100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 54150 external link
General description
may contain acetophenone and phenol

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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