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28987-50-0 molecular structure
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2-fluoro-1-nitro-4-(propan-2-yloxy)benzene

ChemBase ID: 290226
Molecular Formular: C9H10FNO3
Molecular Mass: 199.1790032
Monoisotopic Mass: 199.06447141
SMILES and InChIs

SMILES:
O=[N+](c1ccc(OC(C)C)cc1F)[O-]
Canonical SMILES:
CC(Oc1ccc(c(c1)F)[N+](=O)[O-])C
InChI:
InChI=1S/C9H10FNO3/c1-6(2)14-7-3-4-9(11(12)13)8(10)5-7/h3-6H,1-2H3
InChIKey:
REPLNSXVODYQGI-UHFFFAOYSA-N

Cite this record

CBID:290226 http://www.chembase.cn/molecule-290226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-1-nitro-4-(propan-2-yloxy)benzene
IUPAC Traditional name
2-fluoro-4-isopropoxy-1-nitrobenzene
Synonyms
2-Fluoro-4-isopropoxy-1-nitrobenzene
CAS Number
28987-50-0
PubChem SID
180675757
PubChem CID
13538652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228965 Please log in.
Data Source Data ID
PubChem 13538652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6716437  LogD (pH = 7.4) 2.6716437 
Log P 2.6716437  Molar Refractivity 48.2255 cm3
Polarizability 18.170303 Å3 Polar Surface Area 52.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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