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330645-87-9 molecular structure
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pentafluoro-λ5-phosphane {[(5-chloro-1H-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium fluoride

ChemBase ID: 296197
Molecular Formular: C11H15ClF6N5OP
Molecular Mass: 413.6868802
Monoisotopic Mass: 413.06069376
SMILES and InChIs

SMILES:
CN(C)C(=[N+](C)C)On1c2ccc(cc2nn1)Cl.[F-].FP(F)(F)(F)F
Canonical SMILES:
FP(F)(F)(F)F.Clc1ccc2c(c1)nnn2OC(=[N+](C)C)N(C)C.[F-]
InChI:
InChI=1S/C11H15ClN5O.F5P.FH/c1-15(2)11(16(3)4)18-17-10-6-5-8(12)7-9(10)13-14-17;1-6(2,3,4)5;/h5-7H,1-4H3;;1H/q+1;;/p-1
InChIKey:
BOBOFQIMFOKXRB-UHFFFAOYSA-M

Cite this record

CBID:296197 http://www.chembase.cn/molecule-296197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluoro-λ5-phosphane {[(5-chloro-1H-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium fluoride
IUPAC Traditional name
phosphorus pentafluoride {[(5-chloro-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium fluoride
Synonyms
HCTU
O-(6-Chloro-1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate
O-(6-氯-1H-苯并三氮唑-1-基)-N,N,N',N'-四甲基脲六氟磷酸酯
CAS Number
330645-87-9
EC Number
None
MDL Number
MFCD04973268
PubChem SID
180681728
PubChem CID
73995090

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6410075  LogD (pH = 7.4) -1.6410073 
Log P -1.6410073  Molar Refractivity 92.0318 cm3
Polarizability 27.700241 Å3 Polar Surface Area 46.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 180°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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