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361336-78-9 molecular structure
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2-(2,6-difluoro-3-nitrophenyl)acetic acid

ChemBase ID: 806472
Molecular Formular: C8H5F2NO4
Molecular Mass: 217.1264064
Monoisotopic Mass: 217.01866409
SMILES and InChIs

SMILES:
C(C(=O)O)c1c(c(ccc1F)[N+](=O)[O-])F
Canonical SMILES:
OC(=O)Cc1c(F)ccc(c1F)[N+](=O)[O-]
InChI:
InChI=1S/C8H5F2NO4/c9-5-1-2-6(11(14)15)8(10)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKey:
GHFAYUZPPYDFBK-UHFFFAOYSA-N

Cite this record

CBID:806472 http://www.chembase.cn/molecule-806472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,6-difluoro-3-nitrophenyl)acetic acid
IUPAC Traditional name
(2,6-difluoro-3-nitrophenyl)acetic acid
Synonyms
2-(2,6-DIFLUORO-3-NITROPHENYL)ACETIC ACID
CAS Number
361336-78-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24136 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7394423  H Acceptors
H Donor LogD (pH = 5.5) -0.85664946 
LogD (pH = 7.4) -1.6621128  Log P 1.8363822 
Molar Refractivity 44.1189 cm3 Polarizability 16.217546 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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