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16583-08-7 molecular structure
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2,3,4,5-tetrafluoro-6-nitrobenzoic acid

ChemBase ID: 97460
Molecular Formular: C7HF4NO4
Molecular Mass: 239.0807528
Monoisotopic Mass: 238.9841704
SMILES and InChIs

SMILES:
OC(=O)c1c(c(c(c(c1F)F)F)F)[N+](=O)[O-]
Canonical SMILES:
OC(=O)c1c(F)c(F)c(c(c1[N+](=O)[O-])F)F
InChI:
InChI=1S/C7HF4NO4/c8-2-1(7(13)14)6(12(15)16)5(11)4(10)3(2)9/h(H,13,14)
InChIKey:
JQGBMYKEWLSLCI-UHFFFAOYSA-N

Cite this record

CBID:97460 http://www.chembase.cn/molecule-97460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4,5-tetrafluoro-6-nitrobenzoic acid
IUPAC Traditional name
2,3,4,5-tetrafluoro-6-nitrobenzoic acid
Synonyms
2,3,4,5-Tetrafluoro-6-nitrobenzoic acid
6-Nitro-2,3,4,5-tetrafluorobenzoic acid
2-Nitro-3,4,5,6-tetrafluorobenzoic acid
2,3,4,5-Tetrafluoro-6-nitrobenzoic acid
2,3,4,5-四氟-6-硝基苯甲酸
CAS Number
16583-08-7
MDL Number
MFCD02093916
PubChem SID
162084067
24877562
PubChem CID
2733983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.35339415  H Acceptors
H Donor LogD (pH = 5.5) -1.3774878 
LogD (pH = 7.4) -1.387715  Log P 2.1416206 
Molar Refractivity 40.5003 cm3 Polarizability 14.405235 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137-141 °C(lit.) expand Show data source
137-141°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
26-36 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
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
Linear Formula
O2NC6F4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 535532 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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