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40248-34-8 molecular structure
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2,2,2-trifluoro-N-(6-hydroxyhexyl)acetamide

ChemBase ID: 152557
Molecular Formular: C8H14F3NO2
Molecular Mass: 213.1974696
Monoisotopic Mass: 213.09766335
SMILES and InChIs

SMILES:
C(CCCO)CCNC(=O)C(F)(F)F
Canonical SMILES:
OCCCCCCNC(=O)C(F)(F)F
InChI:
InChI=1S/C8H14F3NO2/c9-8(10,11)7(14)12-5-3-1-2-4-6-13/h13H,1-6H2,(H,12,14)
InChIKey:
BGCYSPBEPMOQII-UHFFFAOYSA-N

Cite this record

CBID:152557 http://www.chembase.cn/molecule-152557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-N-(6-hydroxyhexyl)acetamide
IUPAC Traditional name
2,2,2-trifluoro-N-(6-hydroxyhexyl)acetamide
Synonyms
6-(Trifluoroacetamido)-1-hexanol
N-(6-Hydroxyhexyl)trifluoroacetamide
6-(Trifluoroacetamido)hexanol
6-(Trifluoroacetylamino)-1-hexanol
6-[(Trifluoroacetyl)amino]hexanol
N-(Trifluoroacetyl)-6-amino-1-hexanol
N-(Trifluoroacetyl)hexanolamine
6-(三氟乙酰氨基)-1-己醇
N-(6-羟基己基)三氟乙酰胺
CAS Number
40248-34-8
MDL Number
MFCD00465535
Beilstein Number
1949232
PubChem SID
24889519
162246702
PubChem CID
3627607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3627607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.4879575  H Acceptors
H Donor LogD (pH = 5.5) 1.064635 
LogD (pH = 7.4) 0.42571852  Log P 1.1020741 
Molar Refractivity 45.3771 cm3 Polarizability 16.849264 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46-49 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
≥98.0% (GC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H14F3NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 91679 external link
Other Notes
Employed for preparing libraries of oligosaccharides with an amino tether1,2
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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