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85068-33-3 molecular structure
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2-[3,5-bis(trifluoromethyl)phenyl]acetic acid

ChemBase ID: 9492
Molecular Formular: C10H6F6O2
Molecular Mass: 272.1438592
Monoisotopic Mass: 272.02719875
SMILES and InChIs

SMILES:
c1(cc(cc(c1)CC(=O)O)C(F)(F)F)C(F)(F)F
Canonical SMILES:
OC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)
InChIKey:
PAWSKKHEEYTXSA-UHFFFAOYSA-N

Cite this record

CBID:9492 http://www.chembase.cn/molecule-9492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3,5-bis(trifluoromethyl)phenyl]acetic acid
IUPAC Traditional name
[3,5-bis(trifluoromethyl)phenyl]acetic acid
Synonyms
3,5-Bis(trifluoromethyl)phenylacetic acid
3,5-Bis(trifluoromethyl)phenylacetic acid 98%
3,5-Bis(trifluoromethyl)phenylacetic acid
2-[3,5-di(trifluoromethyl)phenyl]acetic acid
3,5-二(三氟甲基)苯乙酸
3,5-双(三氟甲基)苯乙酸
CAS Number
85068-33-3
EC Number
285-295-6
MDL Number
MFCD00009908
Beilstein Number
6813447
PubChem SID
24855970
24849259
160972799
PubChem CID
123587

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.042681  H Acceptors
H Donor LogD (pH = 5.5) 0.9431666 
LogD (pH = 7.4) -0.10261001  Log P 3.366691 
Molar Refractivity 49.313 cm3 Polarizability 17.523495 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
121-123 °C(lit.) expand Show data source
121-123°C expand Show data source
121-123°C expand Show data source
121-128°C expand Show data source
124-128 °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
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CF3)2C6H3CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 263419 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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