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1214353-57-7 molecular structure
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methyl 3-fluoro-2-nitrobenzoate

ChemBase ID: 70312
Molecular Formular: C8H6FNO4
Molecular Mass: 199.1359432
Monoisotopic Mass: 199.0280859
SMILES and InChIs

SMILES:
C(=O)(c1c(c(ccc1)F)[N+](=O)[O-])OC
Canonical SMILES:
[O-][N+](=O)c1c(cccc1F)C(=O)OC
InChI:
InChI=1S/C8H6FNO4/c1-14-8(11)5-3-2-4-6(9)7(5)10(12)13/h2-4H,1H3
InChIKey:
CAEZBCWSCZBLRF-UHFFFAOYSA-N

Cite this record

CBID:70312 http://www.chembase.cn/molecule-70312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-fluoro-2-nitrobenzoate
IUPAC Traditional name
methyl 3-fluoro-2-nitrobenzoate
Synonyms
Methyl 3-fluoro-2-nitrobenzoate
CAS Number
1214353-57-7
MDL Number
MFCD11520393
PubChem SID
162036035
PubChem CID
19432020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19432020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.059409  LogD (pH = 7.4) 2.059409 
Log P 2.059409  Molar Refractivity 44.6202 cm3
Polarizability 16.530329 Å3 Polar Surface Area 69.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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