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115029-24-8 molecular structure
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2-fluoro-4-(trifluoromethyl)benzoic acid

ChemBase ID: 7407
Molecular Formular: C8H4F4O2
Molecular Mass: 208.1097728
Monoisotopic Mass: 208.01474225
SMILES and InChIs

SMILES:
OC(=O)c1c(F)cc(C(F)(F)F)cc1
Canonical SMILES:
OC(=O)c1ccc(cc1F)C(F)(F)F
InChI:
InChI=1S/C8H4F4O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey:
OCIYTBZXTFPSPI-UHFFFAOYSA-N

Cite this record

CBID:7407 http://www.chembase.cn/molecule-7407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-(trifluoromethyl)benzoic acid
IUPAC Traditional name
2-fluoro-4-(trifluoromethyl)benzoic acid
Synonyms
2-Fluoro-4-(trifluoromethyl)benzoic acid
alpha,alpha,alpha,2-Tetrafluoro-p-toluic acid
2-Fluoro-4-(trifluoromethyl)benzoic acid
4-Carboxy-3-fluorobenzotrifluoride
4-Carboxy-alpha,alpha,alpha,3-tetrafluorotoluene
2-Fluoro-4-(trifluoromethyl)benzoic acid 98%
2-氟-4-(三氟甲基)苯甲酸
CAS Number
115029-24-8
MDL Number
MFCD00010322
Beilstein Number
8409774
PubChem SID
24858821
160970714
PubChem CID
518003

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2790797  H Acceptors
H Donor LogD (pH = 5.5) 0.44868955 
LogD (pH = 7.4) -0.77906907  Log P 2.651379 
Molar Refractivity 39.5043 cm3 Polarizability 13.98422 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
166-170°C expand Show data source
168-170 °C(lit.) expand Show data source
168-170°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
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
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Linear Formula
FC6H3(CF3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 310867 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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