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209991-63-9 molecular structure
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2-(2,4,6-trifluorophenyl)acetic acid

ChemBase ID: 8275
Molecular Formular: C8H5F3O2
Molecular Mass: 190.1193096
Monoisotopic Mass: 190.02416406
SMILES and InChIs

SMILES:
c1c(cc(c(c1F)CC(=O)O)F)F
Canonical SMILES:
OC(=O)Cc1c(F)cc(cc1F)F
InChI:
InChI=1S/C8H5F3O2/c9-4-1-6(10)5(3-8(12)13)7(11)2-4/h1-2H,3H2,(H,12,13)
InChIKey:
NGEKZFHYZPHNKQ-UHFFFAOYSA-N

Cite this record

CBID:8275 http://www.chembase.cn/molecule-8275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4,6-trifluorophenyl)acetic acid
IUPAC Traditional name
(2,4,6-trifluorophenyl)acetic acid
Synonyms
2,4,6-Trifluorophenylacetic acid 97%
2,4,6-Trifluorophenylacetic acid
2,4,6-Trifluorophenylacetic acid
2,4,6-三氟苯乙酸
CAS Number
209991-63-9
MDL Number
MFCD00061218
PubChem SID
160971582
PubChem CID
2777951

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8228765  H Acceptors
H Donor LogD (pH = 5.5) -0.5818433 
LogD (pH = 7.4) -1.4531091  Log P 2.0391 
Molar Refractivity 38.0148 cm3 Polarizability 13.9745455 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
110-112°C expand Show data source
110-112°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
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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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