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66938-39-4 molecular structure
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(2-fluorophenyl)(4-methoxy-3-nitrophenyl)methanone

ChemBase ID: 96991
Molecular Formular: C14H10FNO4
Molecular Mass: 275.2319032
Monoisotopic Mass: 275.05938603
SMILES and InChIs

SMILES:
Fc1c(cccc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])OC
Canonical SMILES:
COc1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1F
InChI:
InChI=1S/C14H10FNO4/c1-20-13-7-6-9(8-12(13)16(18)19)14(17)10-4-2-3-5-11(10)15/h2-8H,1H3
InChIKey:
UVVKODTXMKKLNZ-UHFFFAOYSA-N

Cite this record

CBID:96991 http://www.chembase.cn/molecule-96991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-fluorophenyl)(4-methoxy-3-nitrophenyl)methanone
IUPAC Traditional name
(2-fluorophenyl)(4-methoxy-3-nitrophenyl)methanone
Synonyms
(2-Fluorophenyl)(4-methoxy-3-nitrophenyl)methan-1-one
2-Fluoro-4'-methoxy-3'-nitrobenzophenone
CAS Number
66938-39-4
PubChem SID
162083623
PubChem CID
736115

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 736115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3576138  LogD (pH = 7.4) 3.3576138 
Log P 3.3576138  Molar Refractivity 70.6378 cm3
Polarizability 26.095003 Å3 Polar Surface Area 72.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
133-139°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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