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582-24-1 molecular structure
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2-hydroxy-1-phenylethan-1-one

ChemBase ID: 101847
Molecular Formular: C8H8O2
Molecular Mass: 136.14792
Monoisotopic Mass: 136.0524295
SMILES and InChIs

SMILES:
C(=O)(c1ccccc1)CO
Canonical SMILES:
OCC(=O)c1ccccc1
InChI:
InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
InChIKey:
ZWVHTXAYIKBMEE-UHFFFAOYSA-N

Cite this record

CBID:101847 http://www.chembase.cn/molecule-101847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-1-phenylethan-1-one
IUPAC Traditional name
hydroxyacetophenone
Synonyms
2-hydroxy-1-phenylethan-1-one
2-Hydroxyacetophenone
Phenacyl alcohol
2-hydroxy-1-phenylethanone
2-Hydroxyacetophenone
2-羟基苯乙酮
CAS Number
582-24-1
EC Number
209-480-8
MDL Number
MFCD00041829
PubChem SID
162088243
24868161
PubChem CID
68490

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.791086  H Acceptors
H Donor LogD (pH = 5.5) 0.7136453 
LogD (pH = 7.4) 0.7136451  Log P 0.7136453 
Molar Refractivity 38.163 cm3 Polarizability 14.678442 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)
Apperance
Powder, Packaged under argon expand Show data source
Melting Point
86 - 89°C expand Show data source
86-88°C expand Show data source
86-89 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.741 expand Show data source
Storage Warning
Air & Moisture Sensitive 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
26-36 expand Show data source
26-37 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
95% expand Show data source
97% expand Show data source
97+% expand Show data source
98% expand Show data source
Linear Formula
C6H5COCH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 445134 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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