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203302-97-0 molecular structure
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2-[3-(trifluoromethoxy)phenyl]acetic acid

ChemBase ID: 9157
Molecular Formular: C9H7F3O3
Molecular Mass: 220.1452896
Monoisotopic Mass: 220.03472874
SMILES and InChIs

SMILES:
c1cc(cc(c1)CC(=O)O)OC(F)(F)F
Canonical SMILES:
OC(=O)Cc1cccc(c1)OC(F)(F)F
InChI:
InChI=1S/C9H7F3O3/c10-9(11,12)15-7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey:
NFZQVADYFXRRPM-UHFFFAOYSA-N

Cite this record

CBID:9157 http://www.chembase.cn/molecule-9157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(trifluoromethoxy)phenyl]acetic acid
IUPAC Traditional name
[3-(trifluoromethoxy)phenyl]acetic acid
Synonyms
2-[3-(trifluoromethoxy)phenyl]acetic acid
3-(Trifluoromethoxy)phenylacetic acid 98%
3-(Trifluoromethoxy)phenylacetic acid
3-(Trifluoromethoxy)phenylacetic acid
3-(三氟甲氧基)苯乙酸
CAS Number
203302-97-0
EC Number
000-000-0
MDL Number
MFCD00082480
PubChem SID
160972464
PubChem CID
2777316

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.622534  H Acceptors
H Donor LogD (pH = 5.5) 1.1684906 
LogD (pH = 7.4) -0.29293698  Log P 3.0421057 
Molar Refractivity 40.4359 cm3 Polarizability 16.630363 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
53-55°C expand Show data source
53-55°C expand Show data source
Flash Point
>110°C expand Show data source
Hydrophobicity(logP)
2.442 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
95% 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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