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653-21-4 molecular structure
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2-(pentafluorophenyl)acetic acid

ChemBase ID: 9697
Molecular Formular: C8H3F5O2
Molecular Mass: 226.100236
Monoisotopic Mass: 226.00532044
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)F)F)F)F)CC(=O)O
Canonical SMILES:
OC(=O)Cc1c(F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)
InChIKey:
LGCODSNZJOVMHV-UHFFFAOYSA-N

Cite this record

CBID:9697 http://www.chembase.cn/molecule-9697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pentafluorophenyl)acetic acid
IUPAC Traditional name
pentafluorophenylacetic acid
Synonyms
Pentafluorophenylacetic acid
2,3,4,5,6-Pentafluorophenylacetic acid
Pentafluorophenylacetic acid 98%
(pentafluorophenyl)acetic acid
2,3,4,5,6-五氟苯基乙酸
CAS Number
653-21-4
EC Number
211-497-0
MDL Number
MFCD00004316
Beilstein Number
2056612
PubChem SID
160973004
24854915
PubChem CID
69553

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1399784  H Acceptors
H Donor LogD (pH = 5.5) -0.8111883 
LogD (pH = 7.4) -1.1969638  Log P 2.324504 
Molar Refractivity 38.4476 cm3 Polarizability 13.917372 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-110°C expand Show data source
107-110°C expand Show data source
108 - 110°C expand Show data source
108-110 °C(lit.) expand Show data source
108-110°C expand Show data source
Flash Point
96°C expand Show data source
Hydrophobicity(logP)
1.919 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 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
95% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Linear Formula
C6F5CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 248088 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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