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4741-53-1 molecular structure
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tetraphenyl-1,3-dihydro-2-benzofuran-1,3-dione

ChemBase ID: 134456
Molecular Formular: C32H20O3
Molecular Mass: 452.4994
Monoisotopic Mass: 452.1412445
SMILES and InChIs

SMILES:
c1ccc(cc1)c1c(c(c2c(c1c1ccccc1)C(=O)OC2=O)c1ccccc1)c1ccccc1
Canonical SMILES:
O=C1OC(=O)c2c1c(c1ccccc1)c(c1ccccc1)c(c2c1ccccc1)c1ccccc1
InChI:
InChI=1S/C32H20O3/c33-31-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(30(29)32(34)35-31)24-19-11-4-12-20-24/h1-20H
InChIKey:
RSKXGCFFFZIWNC-UHFFFAOYSA-N

Cite this record

CBID:134456 http://www.chembase.cn/molecule-134456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetraphenyl-1,3-dihydro-2-benzofuran-1,3-dione
IUPAC Traditional name
tetraphenyl-2-benzofuran-1,3-dione
Synonyms
Tetraphenylphthalic anhydride
四苯基邻苯二甲酸酐
CAS Number
4741-53-1
EC Number
225-253-6
MDL Number
MFCD00044504
Beilstein Number
353504
PubChem SID
162228732
24889046
PubChem CID
78478

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78478 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.011485  LogD (pH = 7.4) 8.011485 
Log P 8.011485  Molar Refractivity 137.9098 cm3
Polarizability 58.2812 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
289-297°C expand Show data source
293-297 °C expand Show data source
Storage Warning
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
≥98.0% (CH) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C32H20O3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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