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899828-53-6 molecular structure
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[(pentafluorophenyl)methoxy](propan-2-ylidene)amine

ChemBase ID: 156387
Molecular Formular: C10H8F5NO
Molecular Mass: 253.168636
Monoisotopic Mass: 253.05260498
SMILES and InChIs

SMILES:
CC(=NOCc1c(c(c(c(c1F)F)F)F)F)C
Canonical SMILES:
CC(=NOCc1c(F)c(F)c(c(c1F)F)F)C
InChI:
InChI=1S/C10H8F5NO/c1-4(2)16-17-3-5-6(11)8(13)10(15)9(14)7(5)12/h3H2,1-2H3
InChIKey:
DLIFNTQMBOCKTL-UHFFFAOYSA-N

Cite this record

CBID:156387 http://www.chembase.cn/molecule-156387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(pentafluorophenyl)methoxy](propan-2-ylidene)amine
IUPAC Traditional name
[(pentafluorophenyl)methoxy](propan-2-ylidene)amine
Synonyms
Acetone O-2,3,4,5,6-PFBHA-oxime
Acetone O-pentafluorophenylmethyl-oxime
丙酮-O-2,3,4,5,6-氟苯甲肟
丙酮-O-五氟苯甲肟
CAS Number
899828-53-6
MDL Number
MFCD09265199
Beilstein Number
8000435
PubChem SID
162250525
24867333
PubChem CID
602576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
44114 external link Add to cart Please log in.
Data Source Data ID
PubChem 602576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9316983  LogD (pH = 7.4) 2.931703 
Log P 2.931703  Molar Refractivity 50.1934 cm3
Polarizability 18.124384 Å3 Polar Surface Area 21.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C10H8F5NO expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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