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90-93-7 molecular structure
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4-[4-(diethylamino)benzoyl]-N,N-diethylaniline

ChemBase ID: 78334
Molecular Formular: C21H28N2O
Molecular Mass: 324.45982
Monoisotopic Mass: 324.22016353
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC
Canonical SMILES:
CCN(c1ccc(cc1)C(=O)c1ccc(cc1)N(CC)CC)CC
InChI:
InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3
InChIKey:
VYHBFRJRBHMIQZ-UHFFFAOYSA-N

Cite this record

CBID:78334 http://www.chembase.cn/molecule-78334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(diethylamino)benzoyl]-N,N-diethylaniline
IUPAC Traditional name
4-[4-(diethylamino)benzoyl]-N,N-diethylaniline
Synonyms
4,4-bis(DIETHYLAMINO)BENZOPHENONE
4,4′-Bis(diethylamino)benzophenone
4,4'-Bis(diethylamino)benzophenone 98%
Bis(4-(diethylamino)phenyl)methanone
Michler's ethyl ketone
4,4'-Bis(diethylamino)benzophenone
4,4′-双(二乙氨基)苯甲酮
4,4'-二(二乙氨基)苯甲酮
CAS Number
90-93-7
EC Number
202-025-4
MDL Number
MFCD00009044
Beilstein Number
2148611
PubChem SID
24849862
162043103
24848803
PubChem CID
66663

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.025098  LogD (pH = 7.4) 5.075259 
Log P 5.075918  Molar Refractivity 104.4851 cm3
Polarizability 39.030415 Å3 Polar Surface Area 23.55 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
89-92 °C(lit.) expand Show data source
89-95°C expand Show data source
93-95°C expand Show data source
Flash Point
151 °C expand Show data source
151°C expand Show data source
151°C(303°F) expand Show data source
303.8 °F expand Show data source
Storage Warning
Irritant/Light Sensitive expand Show data source
Light Sensitive expand Show data source
RTECS
OS9545500 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
36/37/38-50/53 expand Show data source
36-51/53 expand Show data source
Safety Statements
26-60-61 expand Show data source
26-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H400 expand Show data source
H319-H411-H401 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338 expand Show data source
P280-P273-P264-P305+P351+P338-P337+P313-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
≥95% (HPLC) expand Show data source
≥99% expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
[(C2H5)2NC6H4]2CO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05223099 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 160326 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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