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1268340-94-8 molecular structure
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trifluoro(morpholin-4-ium-4-ylmethyl)boranuide

ChemBase ID: 71339
Molecular Formular: C5H11BF3NO
Molecular Mass: 168.9531496
Monoisotopic Mass: 169.08857904
SMILES and InChIs

SMILES:
[NH+]1(C[B-](F)(F)F)CCOCC1
Canonical SMILES:
F[B-](C[NH+]1CCOCC1)(F)F
InChI:
InChI=1S/C5H10BF3NO/c7-6(8,9)5-10-1-3-11-4-2-10/h1-5H2/q-1/p+1
InChIKey:
FQKLIGKQQGNVHW-UHFFFAOYSA-O

Cite this record

CBID:71339 http://www.chembase.cn/molecule-71339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trifluoro(morpholin-4-ium-4-ylmethyl)boranuide
IUPAC Traditional name
trifluoro(morpholin-4-ium-4-ylmethyl)boranuide
Synonyms
(Morpholinium-4-ylmethyl)trifluoroborate internal salt
(Morpholinium-4-ylmethyl)trifluoroborate internal salt
(吗啉-4-基甲基)三氟硼酸内盐
CAS Number
1268340-94-8
MDL Number
MFCD20134168
PubChem SID
162036929
PubChem CID
53243644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53243644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.48825702  LogD (pH = 7.4) 0.4883982 
Log P 0.4884  Molar Refractivity 43.3074 cm3
Polarizability 13.142687 Å3 Polar Surface Area 13.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170-172°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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