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83141-10-0 molecular structure
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2,6-difluoro-3-nitrobenzoic acid

ChemBase ID: 35124
Molecular Formular: C7H3F2NO4
Molecular Mass: 203.0998264
Monoisotopic Mass: 203.00301402
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(c(C(=O)O)c(cc1)F)F
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1F)C(=O)O)F
InChI:
InChI=1S/C7H3F2NO4/c8-3-1-2-4(10(13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey:
PDDHSNODMFIIRV-UHFFFAOYSA-N

Cite this record

CBID:35124 http://www.chembase.cn/molecule-35124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-difluoro-3-nitrobenzoic acid
IUPAC Traditional name
2,6-difluoro-3-nitrobenzoic acid
Synonyms
2,6-Difluoro-3-nitrobenzoic acid
2,6-Difluoro-3-nitrobenzoic acid 98%
CAS Number
83141-10-0
MDL Number
MFCD00119291
PubChem SID
160998431
PubChem CID
302629

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9383571  H Acceptors
H Donor LogD (pH = 5.5) -1.3881297 
LogD (pH = 7.4) -1.6682048  Log P 1.8562168 
Molar Refractivity 40.0675 cm3 Polarizability 14.432939 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
92 - 96°C expand Show data source
92-96°C expand Show data source
Hydrophobicity(logP)
1.15 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% 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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