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153775-33-8 molecular structure
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2,4-difluoro-5-nitrobenzoic acid

ChemBase ID: 94973
Molecular Formular: C7H3F2NO4
Molecular Mass: 203.0998264
Monoisotopic Mass: 203.00301402
SMILES and InChIs

SMILES:
OC(=O)c1cc(c(cc1F)F)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(C(=O)O)c(cc1F)F
InChI:
InChI=1S/C7H3F2NO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey:
MDFSGDMPHMKKGB-UHFFFAOYSA-N

Cite this record

CBID:94973 http://www.chembase.cn/molecule-94973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-difluoro-5-nitrobenzoic acid
IUPAC Traditional name
2,4-difluoro-5-nitrobenzoic acid
Synonyms
2,4-Difluoro-5-nitrobenzoic acid 98%
2,4-Difluoro-5-nitrobenzoic acid
2,4-difluoro-5-nitrobenzoic acid
2,4-二氟-5-硝基苯甲酸
CAS Number
153775-33-8
MDL Number
MFCD04115713
PubChem SID
162081625
PubChem CID
2782822

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.893264  H Acceptors
H Donor LogD (pH = 5.5) -0.7025785 
LogD (pH = 7.4) -1.6297553  Log P 1.8562168 
Molar Refractivity 40.0675 cm3 Polarizability 14.431131 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
116-120°C expand Show data source
125-133°C expand Show data source
Hydrophobicity(logP)
1.51 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
97% 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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