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735-06-8 molecular structure
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2-(2-fluorobenzoyl)-N-methyl-4-nitroaniline

ChemBase ID: 70762
Molecular Formular: C14H11FN2O3
Molecular Mass: 274.2471432
Monoisotopic Mass: 274.07537044
SMILES and InChIs

SMILES:
C(=O)(c1c(ccc(c1)[N+](=O)[O-])NC)c1c(cccc1)F
Canonical SMILES:
CNc1ccc(cc1C(=O)c1ccccc1F)[N+](=O)[O-]
InChI:
InChI=1S/C14H11FN2O3/c1-16-13-7-6-9(17(19)20)8-11(13)14(18)10-4-2-3-5-12(10)15/h2-8,16H,1H3
InChIKey:
GVXPKRIRHDRCGY-UHFFFAOYSA-N

Cite this record

CBID:70762 http://www.chembase.cn/molecule-70762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-fluorobenzoyl)-N-methyl-4-nitroaniline
IUPAC Traditional name
2-(2-fluorobenzoyl)-N-methyl-4-nitroaniline
Synonyms
(2-Fluorophenyl)(2-(methylamino)-5-nitrophenyl)methanone
CAS Number
735-06-8
MDL Number
MFCD06658167
PubChem SID
162036473
PubChem CID
69775

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.04957  H Acceptors
H Donor LogD (pH = 5.5) 3.6380632 
LogD (pH = 7.4) 3.6380632  Log P 3.6380632 
Molar Refractivity 73.3642 cm3 Polarizability 26.532145 Å3
Polar Surface Area 72.24 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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