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394-01-4 molecular structure
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4-fluoro-2-nitrobenzoic acid

ChemBase ID: 11795
Molecular Formular: C7H4FNO4
Molecular Mass: 185.1093632
Monoisotopic Mass: 185.01243583
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(=O)O)[N+](=O)[O-])F
Canonical SMILES:
Fc1ccc(c(c1)[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C7H4FNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)
InChIKey:
YLUCXHMYRQUERW-UHFFFAOYSA-N

Cite this record

CBID:11795 http://www.chembase.cn/molecule-11795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-2-nitrobenzoic acid
IUPAC Traditional name
4-fluoro-2-nitrobenzoic acid
Synonyms
2-Carboxy-5-fluoronitrobenzene
4-Fluoro-2-nitrobenzoic acid
4-Fluoro-2-nitrobenzoic acid
4-氟-2-硝基苯甲酸
CAS Number
394-01-4
EC Number
206-890-9
MDL Number
MFCD00024300
PubChem SID
160975102
24847217
PubChem CID
2737416

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8237107  H Acceptors
H Donor LogD (pH = 5.5) -1.58225 
LogD (pH = 7.4) -1.8120723  Log P 1.7135148 
Molar Refractivity 39.8511 cm3 Polarizability 14.514009 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
140-145 °C(lit.) expand Show data source
140-145°C expand Show data source
147-148°C expand Show data source
147-150°C expand Show data source
Hydrophobicity(logP)
1.445 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
TSCA Listed
false expand Show data source
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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
FC6H3(NO2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 115452 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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