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21436-44-2 molecular structure
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3-methylbenzoyl 3-methylbenzoate

ChemBase ID: 80309
Molecular Formular: C16H14O3
Molecular Mass: 254.28056
Monoisotopic Mass: 254.09429431
SMILES and InChIs

SMILES:
O(C(=O)c1cc(ccc1)C)C(=O)c1cccc(c1)C
Canonical SMILES:
Cc1cccc(c1)C(=O)OC(=O)c1cccc(c1)C
InChI:
InChI=1S/C16H14O3/c1-11-5-3-7-13(9-11)15(17)19-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKey:
DGZSQLHPEZFGSI-UHFFFAOYSA-N

Cite this record

CBID:80309 http://www.chembase.cn/molecule-80309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbenzoyl 3-methylbenzoate
IUPAC Traditional name
3-methylbenzoyl 3-methylbenzoate
Synonyms
3-methylbenzene-1-carboxylic anhydride
m-TOLUIC ANHYDRIDE
3-Methylbenzoic anhydride
3-甲基苯甲酸酐
CAS Number
21436-44-2
MDL Number
MFCD00048083
PubChem SID
162067429
PubChem CID
253301

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 253301 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8226724  LogD (pH = 7.4) 4.8226724 
Log P 4.8226724  Molar Refractivity 73.5054 cm3
Polarizability 27.911026 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-70°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05221531 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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