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1000339-51-4 molecular structure
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3-fluoro-2-nitrobenzoic acid

ChemBase ID: 68500
Molecular Formular: C7H4FNO4
Molecular Mass: 185.1093632
Monoisotopic Mass: 185.01243583
SMILES and InChIs

SMILES:
C(=O)(c1c(c(ccc1)F)[N+](=O)[O-])O
Canonical SMILES:
[O-][N+](=O)c1c(F)cccc1C(=O)O
InChI:
InChI=1S/C7H4FNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChIKey:
DTGONJAUUOWYGB-UHFFFAOYSA-N

Cite this record

CBID:68500 http://www.chembase.cn/molecule-68500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-2-nitrobenzoic acid
IUPAC Traditional name
3-fluoro-2-nitrobenzoic acid
Synonyms
3-Fluoro-2-nitrobenzoic acid
2-Carboxy-6-fluoronitrobenzene
3-Fluoro-2-nitrobenzoic acid 99%
CAS Number
1000339-51-4
MDL Number
MFCD07368342
PubChem SID
162034231
PubChem CID
18915920

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3487784  H Acceptors
H Donor LogD (pH = 5.5) -1.7229414 
LogD (pH = 7.4) -1.8146489  Log P 1.7135148 
Molar Refractivity 39.8511 cm3 Polarizability 14.515296 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
192-195°C expand Show data source
Flash Point
>110°C°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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