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1466-82-6 molecular structure
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2-(acetyloxy)benzoyl 2-(acetyloxy)benzoate

ChemBase ID: 156231
Molecular Formular: C18H14O7
Molecular Mass: 342.29956
Monoisotopic Mass: 342.07395279
SMILES and InChIs

SMILES:
CC(=O)Oc1ccccc1C(=O)OC(=O)c1ccccc1OC(=O)C
Canonical SMILES:
CC(=O)Oc1ccccc1C(=O)OC(=O)c1ccccc1OC(=O)C
InChI:
InChI=1S/C18H14O7/c1-11(19)23-15-9-5-3-7-13(15)17(21)25-18(22)14-8-4-6-10-16(14)24-12(2)20/h3-10H,1-2H3
InChIKey:
OAWXYINGQXLWOE-UHFFFAOYSA-N

Cite this record

CBID:156231 http://www.chembase.cn/molecule-156231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(acetyloxy)benzoyl 2-(acetyloxy)benzoate
IUPAC Traditional name
acetylsalicylic anhydride
Synonyms
2-Acetoxybenzoic anhydride
O-Acetylsalicylic anhydride
2-(Acetyloxy)benzoic Acid 1,1’-Anhydride
Salicylic Acid Acetate Anhydride
Aspirin anhydride
Contraflu
NSC 63848
NSC 80056
Pircan
Vigal
Acetylsalicylic Acid Impurity D
Acetylsalicylic Anhydride
O-乙酰水杨酸酐
CAS Number
1466-82-6
EC Number
215-987-5
MDL Number
MFCD00013236
Beilstein Number
2015320
PubChem SID
24845172
162250369
PubChem CID
15110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 33.3245 Å3 Polar Surface Area 95.97 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 3.0103514  LogD (pH = 7.4) 3.0103514 
Log P 3.0103514  Molar Refractivity 85.6878 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80-83 °C expand Show data source
RTECS
VO0710000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C18H14O7 expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A187785 external link
Acetylsalicylic Acid (A187780) Impurity D.

REFERENCES

REFERENCES

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  • • Dannan H., et al.: J. Pharm. Sci., 75, 1081 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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