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886496-49-7 molecular structure
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4-fluoro-3-(trifluoromethoxy)benzoic acid

ChemBase ID: 99628
Molecular Formular: C8H4F4O3
Molecular Mass: 224.1091728
Monoisotopic Mass: 224.00965687
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)F)OC(F)(F)F)O
Canonical SMILES:
Fc1ccc(cc1OC(F)(F)F)C(=O)O
InChI:
InChI=1S/C8H4F4O3/c9-5-2-1-4(7(13)14)3-6(5)15-8(10,11)12/h1-3H,(H,13,14)
InChIKey:
PTPKGMXRSREZFB-UHFFFAOYSA-N

Cite this record

CBID:99628 http://www.chembase.cn/molecule-99628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-3-(trifluoromethoxy)benzoic acid
IUPAC Traditional name
4-fluoro-3-(trifluoromethoxy)benzoic acid
Synonyms
5-Carboxy-alpha,alpha,alpha,2-tetrafluoroanisole
4-Fluoro-3-(trifluoromethoxy)benzoic acid
4-Fluoro-3-(trifluoromethoxy)benzoic acid
4-氟-3-三氟甲氧基苯甲酸
CAS Number
886496-49-7
MDL Number
MFCD06660161
PubChem SID
162085891
PubChem CID
17750777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9766548  H Acceptors
H Donor LogD (pH = 5.5) 1.6727346 
LogD (pH = 7.4) 0.032335438  Log P 3.2046423 
Molar Refractivity 36.6009 cm3 Polarizability 14.803115 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86-90°C expand Show data source
86-90°C expand Show data source
Storage Warning
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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