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220227-66-7 molecular structure
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2-[2-fluoro-5-(trifluoromethyl)phenyl]acetic acid

ChemBase ID: 7570
Molecular Formular: C9H6F4O2
Molecular Mass: 222.1363528
Monoisotopic Mass: 222.03039231
SMILES and InChIs

SMILES:
c1(ccc(c(c1)CC(=O)O)F)C(F)(F)F
Canonical SMILES:
OC(=O)Cc1cc(ccc1F)C(F)(F)F
InChI:
InChI=1S/C9H6F4O2/c10-7-2-1-6(9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKey:
OIVIPAUIJVTMGM-UHFFFAOYSA-N

Cite this record

CBID:7570 http://www.chembase.cn/molecule-7570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-fluoro-5-(trifluoromethyl)phenyl]acetic acid
IUPAC Traditional name
[2-fluoro-5-(trifluoromethyl)phenyl]acetic acid
Synonyms
2-Fluoro-5-(trifluoromethyl)phenylacetic acid
2-Fluoro-5-(trifluoromethyl)phenylacetic acid
2-Fluoro-5-(trifluoromethyl)phenylacetic acid 98%
2-Fluoro-5-(trifluoromethyl)-phenylacetic acid
2-氟-5-(三氟甲基)苯醋酸
CAS Number
220227-66-7
195447-79-1
MDL Number
MFCD00061187
PubChem SID
160970877
PubChem CID
2737589

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.28655  H Acceptors
H Donor LogD (pH = 5.5) 0.43593323 
LogD (pH = 7.4) -0.79737025  Log P 2.6315446 
Molar Refractivity 43.5557 cm3 Polarizability 15.755183 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
107-109°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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