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886498-89-1 molecular structure
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3-fluoro-4-(trifluoromethoxy)benzoic acid

ChemBase ID: 93765
Molecular Formular: C8H4F4O3
Molecular Mass: 224.1091728
Monoisotopic Mass: 224.00965687
SMILES and InChIs

SMILES:
OC(=O)c1cc(c(cc1)OC(F)(F)F)F
Canonical SMILES:
Fc1cc(ccc1OC(F)(F)F)C(=O)O
InChI:
InChI=1S/C8H4F4O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14)
InChIKey:
PIBFTHWKVKHHMA-UHFFFAOYSA-N

Cite this record

CBID:93765 http://www.chembase.cn/molecule-93765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-(trifluoromethoxy)benzoic acid
IUPAC Traditional name
3-fluoro-4-(trifluoromethoxy)benzoic acid
Synonyms
3-Fluoro-4-(trifluoromethoxy)benzoic acid
3-Fluoro-4-(trifluoromethoxy)benzoic acid
3-Fluoro-4-(trifluoromethoxy)benzoic acid 97%
3-氟-4-(三氟甲氧基)苯甲酸
CAS Number
886498-89-1
MDL Number
MFCD06660202
PubChem SID
162080431
PubChem CID
2783356

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9429393  H Acceptors
H Donor LogD (pH = 5.5) 1.6403061 
LogD (pH = 7.4) 0.013763749  Log P 3.2046423 
Molar Refractivity 36.6009 cm3 Polarizability 14.803374 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
96-97°C expand Show data source
98-101°C expand Show data source
Storage Warning
Irritant 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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