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329-59-9 molecular structure
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methyl 4-fluoro-3-nitrobenzoate

ChemBase ID: 68728
Molecular Formular: C8H6FNO4
Molecular Mass: 199.1359432
Monoisotopic Mass: 199.0280859
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)F)[N+](=O)[O-])OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])F
InChI:
InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChIKey:
CNJJSTPBUHAEFH-UHFFFAOYSA-N

Cite this record

CBID:68728 http://www.chembase.cn/molecule-68728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-fluoro-3-nitrobenzoate
IUPAC Traditional name
methyl 4-fluoro-3-nitrobenzoate
Synonyms
Methyl 4-fluoro-3-nitrobenzoate
2-Fluoro-5-(methoxycarbonyl)nitrobenzene
Methyl 4-fluoro-3-nitrobenzoate 97%
CAS Number
329-59-9
MDL Number
MFCD00196161
PubChem SID
162034458
PubChem CID
5219721

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 16.52593 Å3 Polar Surface Area 69.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-60°C expand Show data source
Boiling Point
109°C/1mm expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
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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