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115029-22-6 molecular structure
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2-fluoro-3-(trifluoromethyl)benzoic acid

ChemBase ID: 7300
Molecular Formular: C8H4F4O2
Molecular Mass: 208.1097728
Monoisotopic Mass: 208.01474225
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C(=O)O)F)C(F)(F)F
Canonical SMILES:
OC(=O)c1cccc(c1F)C(F)(F)F
InChI:
InChI=1S/C8H4F4O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey:
XVEAMDNSCPPPCP-UHFFFAOYSA-N

Cite this record

CBID:7300 http://www.chembase.cn/molecule-7300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-3-(trifluoromethyl)benzoic acid
IUPAC Traditional name
2-fluoro-3-(trifluoromethyl)benzoic acid
Synonyms
alpha,alpha,alpha,2-Tetrafluoro-m-toluic acid
2-Fluoro-3-trifluoromethylbenzoic acid
2-Fluoro-3-(trifluoromethyl)benzoic acid
2-Fluoro-3-(trifluoromethyl)benzoic acid
3-Carboxy-2-fluorobenzotrifluoride
2-Fluoro-3-(trifluoromethyl)benzoic acid 98%
2-氟-3-(三氟甲基)苯甲酸
CAS Number
115029-22-6
MDL Number
MFCD00040980
PubChem SID
24860460
160970607
PubChem CID
518002

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1703572  H Acceptors
H Donor LogD (pH = 5.5) 0.34629092 
LogD (pH = 7.4) -0.7991334  Log P 2.651379 
Molar Refractivity 39.5043 cm3 Polarizability 13.984026 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
126 - 128°C expand Show data source
126-128 °C(lit.) expand Show data source
126-128°C expand Show data source
126-128°C expand Show data source
Hydrophobicity(logP)
2.724 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 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
95% expand Show data source
98% expand Show data source
Linear Formula
FC6H3(CF3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 337137 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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