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652-18-6 molecular structure
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2,3,5,6-tetrafluorobenzoic acid

ChemBase ID: 100455
Molecular Formular: C7H2F4O2
Molecular Mass: 194.0831928
Monoisotopic Mass: 193.99909218
SMILES and InChIs

SMILES:
Fc1c(c(c(cc1F)F)F)C(=O)O
Canonical SMILES:
Fc1cc(F)c(c(c1F)C(=O)O)F
InChI:
InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)
InChIKey:
KVLBXIOFJUWSJQ-UHFFFAOYSA-N

Cite this record

CBID:100455 http://www.chembase.cn/molecule-100455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,5,6-tetrafluorobenzoic acid
IUPAC Traditional name
2,3,5,6-tetrafluorobenzoic acid
Synonyms
2,3,5,6-Tetrafluorobenzoic acid
2,3,5,6-Tetrafluorobenzoic acid
2,3,5,6-四氟苯甲酸
CAS Number
652-18-6
EC Number
416-800-1
MDL Number
MFCD00002408
PubChem SID
24858134
162086310
PubChem CID
567533

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8393297  H Acceptors
H Donor LogD (pH = 5.5) -1.0875614 
LogD (pH = 7.4) -1.3238091  Log P 2.2016366 
Molar Refractivity 34.1798 cm3 Polarizability 12.174468 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
150 - 152°C expand Show data source
150-152 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.775 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
1 expand Show data source
Risk Statements
38-41 expand Show data source
Safety Statements
22-26-37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
99% expand Show data source
Linear Formula
HC6F4CO2H expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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