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28314-80-9 molecular structure
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2,4,6-trifluorobenzoic acid

ChemBase ID: 8154
Molecular Formular: C7H3F3O2
Molecular Mass: 176.0927296
Monoisotopic Mass: 176.008514
SMILES and InChIs

SMILES:
c1c(F)cc(c(c1F)C(=O)O)F
Canonical SMILES:
OC(=O)c1c(F)cc(cc1F)F
InChI:
InChI=1S/C7H3F3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
InChIKey:
SJZATRRXUILGHH-UHFFFAOYSA-N

Cite this record

CBID:8154 http://www.chembase.cn/molecule-8154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-trifluorobenzoic acid
IUPAC Traditional name
2,4,6-trifluorobenzoic acid
Synonyms
2,4,6-Trifluorobenzoic acid
2,4,6-Trifluorobenzoic acid 98%
2,4,6-Trifluorobenzoic acid
2,4,6-三氟苯甲酸
CAS Number
28314-80-9
MDL Number
MFCD00042398
Beilstein Number
1958300
PubChem SID
160971461
24861349
PubChem CID
520373

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.689682  H Acceptors
H Donor LogD (pH = 5.5) -0.67617255 
LogD (pH = 7.4) -1.4428087  Log P 2.0589345 
Molar Refractivity 33.9634 cm3 Polarizability 12.194227 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
140-142°C expand Show data source
142-145 °C(lit.) expand Show data source
143-145°C expand Show data source
Hydrophobicity(logP)
1.738 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
F3C6H2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 345784 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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