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2396-05-6 molecular structure
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1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethan-1-one

ChemBase ID: 149853
Molecular Formular: C10H10F3NO
Molecular Mass: 217.1877096
Monoisotopic Mass: 217.07144861
SMILES and InChIs

SMILES:
CN(C)c1ccc(cc1)C(=O)C(F)(F)F
Canonical SMILES:
CN(c1ccc(cc1)C(=O)C(F)(F)F)C
InChI:
InChI=1S/C10H10F3NO/c1-14(2)8-5-3-7(4-6-8)9(15)10(11,12)13/h3-6H,1-2H3
InChIKey:
NDKSWWUQHXZADC-UHFFFAOYSA-N

Cite this record

CBID:149853 http://www.chembase.cn/molecule-149853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanone
Synonyms
4′-(Dimethylamino)-2,2,2-trifluoroacetophenone
4′-(二甲基氨基)-2,2,2-三氟苯乙酮
CAS Number
2396-05-6
MDL Number
MFCD00099468
PubChem SID
162244015
24873765
PubChem CID
2825048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
514667 external link Add to cart Please log in.
Data Source Data ID
PubChem 2825048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7704282  LogD (pH = 7.4) 2.7712553 
Log P 2.7712657  Molar Refractivity 51.8996 cm3
Polarizability 18.227938 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
72-76 °C(lit.) 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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(CH3)2NC6H4COCF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 514667 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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