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403-21-4 molecular structure
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3-fluoro-4-nitrobenzoic acid

ChemBase ID: 11950
Molecular Formular: C7H4FNO4
Molecular Mass: 185.1093632
Monoisotopic Mass: 185.01243583
SMILES and InChIs

SMILES:
c1cc(cc(c1[N+](=O)[O-])F)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)F)[N+](=O)[O-]
InChI:
InChI=1S/C7H4FNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)
InChIKey:
WVZBIQSKLXJFNX-UHFFFAOYSA-N

Cite this record

CBID:11950 http://www.chembase.cn/molecule-11950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-nitrobenzoic acid
IUPAC Traditional name
3-fluoro-4-nitrobenzoic acid
Synonyms
3-fluoro-4-nitrobenzenecarboxylic acid
3-Fluoro-4-nitrobenzoic acid
3-Fluoro-4-nitrobenzoic acid
3-Fluoro-4-nitrobenzoic acid 99%
3-氟-4-硝基苯甲酸
CAS Number
403-21-4
EC Number
None
MDL Number
MFCD01862092
PubChem SID
160975257
PubChem CID
230653

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.855947  H Acceptors
H Donor LogD (pH = 5.5) -0.8783703 
LogD (pH = 7.4) -1.7758783  Log P 1.7135148 
Molar Refractivity 39.8511 cm3 Polarizability 14.511992 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
173-176°C expand Show data source
173-176°C expand Show data source
174 - 175 °C expand Show data source
174-175°C expand Show data source
Flash Point
>110°C expand Show data source
Hydrophobicity(logP)
1.682 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
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
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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