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1314957-11-3 molecular structure
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potassium trifluoro[4-(morpholine-4-carbonyl)phenyl]boranuide

ChemBase ID: 142507
Molecular Formular: C11H12BF3KNO2
Molecular Mass: 297.1229896
Monoisotopic Mass: 297.05502537
SMILES and InChIs

SMILES:
[B-](c1ccc(cc1)C(=O)N1CCOCC1)(F)(F)F.[K+]
Canonical SMILES:
F[B-](c1ccc(cc1)C(=O)N1CCOCC1)(F)F.[K+]
InChI:
InChI=1S/C11H12BF3NO2.K/c13-12(14,15)10-3-1-9(2-4-10)11(17)16-5-7-18-8-6-16;/h1-4H,5-8H2;/q-1;+1
InChIKey:
MRPGRGIUSTVBMG-UHFFFAOYSA-N

Cite this record

CBID:142507 http://www.chembase.cn/molecule-142507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium trifluoro[4-(morpholine-4-carbonyl)phenyl]boranuide
IUPAC Traditional name
potassium trifluoro[4-(morpholine-4-carbonyl)phenyl]boranuide
Synonyms
Potassium 4-(morpholine-4-carbonyl)phenyltrifluoroborate
Potassium 4-(4-morpholinylcarbonyl)phenyltrifluoroborate
4-(吗啉-4-羰基)苯基三氟硼酸钾
4-(4-吗啉基羰基)苯基三氟硼酸钾
CAS Number
1314957-11-3
MDL Number
MFCD09800742
PubChem SID
162236736
PubChem CID
46738071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46738071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9311999  LogD (pH = 7.4) 0.9312 
Log P 0.9312  Molar Refractivity 57.9245 cm3
Polarizability 22.144201 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
195-200 °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
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 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
96% expand Show data source
Empirical Formula (Hill Notation)
C11H12BF3KNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706167 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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