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243666-12-8 molecular structure
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2-(2,3,4-trifluorophenyl)acetic acid

ChemBase ID: 8272
Molecular Formular: C8H5F3O2
Molecular Mass: 190.1193096
Monoisotopic Mass: 190.02416406
SMILES and InChIs

SMILES:
c1c(c(c(c(c1)CC(=O)O)F)F)F
Canonical SMILES:
OC(=O)Cc1ccc(c(c1F)F)F
InChI:
InChI=1S/C8H5F3O2/c9-5-2-1-4(3-6(12)13)7(10)8(5)11/h1-2H,3H2,(H,12,13)
InChIKey:
OSQPRQRJSJMQRJ-UHFFFAOYSA-N

Cite this record

CBID:8272 http://www.chembase.cn/molecule-8272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,3,4-trifluorophenyl)acetic acid
IUPAC Traditional name
(2,3,4-trifluorophenyl)acetic acid
Synonyms
2,3,4-Trifluorophenylacetic acid 97%
2,3,4-Trifluorophenylacetic acid
2,3,4-Trifluorophenylacetic acid
2,3,4-三氟苯乙酸
CAS Number
243666-12-8
MDL Number
MFCD00061235
PubChem SID
160971579
PubChem CID
2777945

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8249228  H Acceptors
H Donor LogD (pH = 5.5) -0.58005285 
LogD (pH = 7.4) -1.4529406  Log P 2.0391 
Molar Refractivity 38.0148 cm3 Polarizability 13.970952 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
102-105°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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