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14892-14-9 molecular structure
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2-pentafluorophenoxyacetic acid

ChemBase ID: 9658
Molecular Formular: C8H3F5O3
Molecular Mass: 242.099636
Monoisotopic Mass: 242.00023506
SMILES and InChIs

SMILES:
Fc1c(F)c(F)c(c(c1F)F)OCC(=O)O
Canonical SMILES:
OC(=O)COc1c(F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C8H3F5O3/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15)
InChIKey:
SMXPFEBIAASLOR-UHFFFAOYSA-N

Cite this record

CBID:9658 http://www.chembase.cn/molecule-9658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-pentafluorophenoxyacetic acid
IUPAC Traditional name
pentafluorophenoxyacetic acid
Synonyms
Pentafluorophenoxyacetic acid
(Pentafluorophenoxy)acetic acid 98%
2,3,4,5,6-Pentafluorophenoxyacetic acid
2,3,4,5,6-五氟苯氧基乙酸
CAS Number
14892-14-9
EC Number
238-964-1
MDL Number
MFCD00004297
Beilstein Number
1888139
PubChem SID
160972965
PubChem CID
84680

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8009707  H Acceptors
H Donor LogD (pH = 5.5) -1.2980148 
LogD (pH = 7.4) -1.5187167  Log P 2.0070674 
Molar Refractivity 39.6878 cm3 Polarizability 14.733513 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-110°C expand Show data source
108-110°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05221301 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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