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220239-67-8 molecular structure
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2-[2-(trifluoromethoxy)phenyl]acetic acid

ChemBase ID: 9173
Molecular Formular: C9H7F3O3
Molecular Mass: 220.1452896
Monoisotopic Mass: 220.03472874
SMILES and InChIs

SMILES:
c1ccc(c(c1)CC(=O)O)OC(F)(F)F
Canonical SMILES:
OC(=O)Cc1ccccc1OC(F)(F)F
InChI:
InChI=1S/C9H7F3O3/c10-9(11,12)15-7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey:
QFLBBLZROQPTAI-UHFFFAOYSA-N

Cite this record

CBID:9173 http://www.chembase.cn/molecule-9173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(trifluoromethoxy)phenyl]acetic acid
IUPAC Traditional name
[2-(trifluoromethoxy)phenyl]acetic acid
Synonyms
2-(Trifluoromethoxy)phenylacetic acid
2-(Carboxymethyl)-alpha,alpha,alpha-trifluoroanisole
2-(Trifluoromethoxy)phenylacetic acid 98%
2-(Trifluoromethoxy)phenylacetic acid
2-(2-(trifluoromethoxy)phenyl)acetic acid
2-(三氟甲氧基)苯基乙酸
CAS Number
220239-67-8
EC Number
000-000-0
MDL Number
MFCD00236325
PubChem SID
160972480
PubChem CID
2777313

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6230457  H Acceptors
H Donor LogD (pH = 5.5) 1.1689844 
LogD (pH = 7.4) -0.2927523  Log P 3.0421057 
Molar Refractivity 40.4359 cm3 Polarizability 16.630512 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
54-56°C expand Show data source
54-56°C expand Show data source
Flash Point
103°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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