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4629-50-9 molecular structure
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3-(dimethylamino)benzoyl 3-(dimethylamino)benzoate

ChemBase ID: 296942
Molecular Formular: C18H20N2O3
Molecular Mass: 312.363
Monoisotopic Mass: 312.14739251
SMILES and InChIs

SMILES:
CN(C)c1cccc(c1)C(=O)OC(=O)c1cccc(c1)N(C)C
Canonical SMILES:
O=C(c1cccc(c1)N(C)C)OC(=O)c1cccc(c1)N(C)C
InChI:
InChI=1S/C18H20N2O3/c1-19(2)15-9-5-7-13(11-15)17(21)23-18(22)14-8-6-10-16(12-14)20(3)4/h5-12H,1-4H3
InChIKey:
ROXBMXDDDMXDFQ-UHFFFAOYSA-N

Cite this record

CBID:296942 http://www.chembase.cn/molecule-296942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(dimethylamino)benzoyl 3-(dimethylamino)benzoate
IUPAC Traditional name
3-(dimethylamino)benzoyl 3-(dimethylamino)benzoate
Synonyms
3-Dimethylaminobenzoic anhydride
3-二甲基氨基苯甲酸酐
CAS Number
4629-50-9
MDL Number
MFCD09757555
PubChem SID
180682473
PubChem CID
46779096

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 46779096 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.005763  LogD (pH = 7.4) 4.0118394 
Log P 4.011917  Molar Refractivity 92.2802 cm3
Polarizability 34.027718 Å3 Polar Surface Area 49.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-114°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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