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364-51-2 molecular structure
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ethyl 5-fluoro-2-nitrobenzoate

ChemBase ID: 811351
Molecular Formular: C9H8FNO4
Molecular Mass: 213.1625232
Monoisotopic Mass: 213.04373596
SMILES and InChIs

SMILES:
c1(C(=O)OCC)c(ccc(c1)F)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1C(=O)OCC)F
InChI:
InChI=1S/C9H8FNO4/c1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14/h3-5H,2H2,1H3
InChIKey:
LNFCVLHYTOGQEK-UHFFFAOYSA-N

Cite this record

CBID:811351 http://www.chembase.cn/molecule-811351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-fluoro-2-nitrobenzoate
IUPAC Traditional name
ethyl 5-fluoro-2-nitrobenzoate
Synonyms
ETHYL 5-FLUORO-2-NITROBENZOATE
CAS Number
364-51-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30665 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30665 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4162169  LogD (pH = 7.4) 2.4162169 
Log P 2.4162169  Molar Refractivity 49.3688 cm3
Polarizability 18.33098 Å3 Polar Surface Area 69.44 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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