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2358-29-4 molecular structure
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2,3,6-trifluorobenzoic acid

ChemBase ID: 99554
Molecular Formular: C7H3F3O2
Molecular Mass: 176.0927296
Monoisotopic Mass: 176.008514
SMILES and InChIs

SMILES:
OC(=O)c1c(c(ccc1F)F)F
Canonical SMILES:
Fc1ccc(c(c1F)C(=O)O)F
InChI:
InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey:
MGUPHQGQNHDGNK-UHFFFAOYSA-N

Cite this record

CBID:99554 http://www.chembase.cn/molecule-99554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,6-trifluorobenzoic acid
IUPAC Traditional name
2,3,6-trifluorobenzoic acid
Synonyms
2,3,6-Trifluorobenzoic acid 98%
2,3,6-Trifluorobenzoic acid
2,3,6-Trifluorobenzoic acid
2,3,6-三氟苯甲酸
CAS Number
2358-29-4
MDL Number
MFCD00002409
Beilstein Number
2579153
PubChem SID
162085817
24859490
PubChem CID
520062

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1848185  H Acceptors
H Donor LogD (pH = 5.5) -1.0494857 
LogD (pH = 7.4) -1.4616717  Log P 2.0589345 
Molar Refractivity 33.9634 cm3 Polarizability 12.193459 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
130-131 °C(lit.) expand Show data source
130-131°C expand Show data source
130-131°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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% expand Show data source
99% expand Show data source
Linear Formula
F3C6H2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 325198 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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