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3-Acetylphenyl acetate

CAT: 0804-HY-W016620-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W016620-01Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
3-Acetylphenyl acetate (Tetramethyl thiol alcynic acid) can be used as pharmaceutical intermediates[1].
CAS Number
2454-35-5
Product Name Alternative
Tetramethyl thiol alcynic acid
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/3-acetylphenyl-acetate.html
Purity
99.85
Solubility
DMSO : 200 mg/mL (ultrasonic)
Smiles
CC(=O)OC1=CC(=CC=C1)C(C)=O
Molecular Formula
C10H10O3
Molecular Weight
178.19
Precautions
H302, H315, H319, H335
References & Citations
[1]Chen Liu, et al. Compounds and methods for treatment of alpha-1 antitrypsin deficiency. WO2008143633A2.
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

m-Acetylphenyl acetate
CAS Number2454-35-5
PubChem CID75563
IUPAC Name(3-acetylphenyl) acetate
Molecular FormulaC10H10O3
Molecular Weight178.18
XLogP1.2
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity210
SMILES
CC(=O)C1=CC(=CC=C1)OC(=O)C
InChI
InChI=1S/C10H10O3/c1-7(11)9-4-3-5-10(6-9)13-8(2)12/h3-6H,1-2H3
InChIKey
OTHYPAMNTUGKDK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of m-Acetylphenyl acetate
CAS: 2454-35-5
CID: 75563
Formula: C10H10O3
MW: 178.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.18
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass178.062994177
Monoisotopic Mass178.062994177
Topological Polar Surface Area43.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity210
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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