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530-44-9 molecular structure
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4-benzoyl-N,N-dimethylaniline

ChemBase ID: 123326
Molecular Formular: C15H15NO
Molecular Mass: 225.2857
Monoisotopic Mass: 225.11536411
SMILES and InChIs

SMILES:
C(=O)(c1ccc(N(C)C)cc1)c1ccccc1
Canonical SMILES:
CN(c1ccc(cc1)C(=O)c1ccccc1)C
InChI:
InChI=1S/C15H15NO/c1-16(2)14-10-8-13(9-11-14)15(17)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKey:
BEUGBYXJXMVRFO-UHFFFAOYSA-N

Cite this record

CBID:123326 http://www.chembase.cn/molecule-123326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzoyl-N,N-dimethylaniline
IUPAC Traditional name
4-benzoyl-N,N-dimethylaniline
Synonyms
(4-(dimethylamino)phenyl)(phenyl)methanone
4-(Dimethylamino)benzophenone
4-Dimethylaminobenzophenone
4-(二甲氨基)二苯甲酮
4-二甲氨基苯并苯基酮
CAS Number
530-44-9
EC Number
208-478-4
MDL Number
MFCD00008311
Merck Index
143233
PubChem SID
24848947
162217679
PubChem CID
10737

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5370502  LogD (pH = 7.4) 3.5405972 
Log P 3.5406427  Molar Refractivity 71.0621 cm3
Polarizability 26.835615 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-90 °C(lit.) expand Show data source
88-90°C 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
26-37 expand Show data source
26-37/39 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% expand Show data source
Linear Formula
(CH3)2NC6H4COC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 149349 external link
Packaging
10, 25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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