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123344-02-5 molecular structure
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2,4-difluoro-5-nitroaniline

ChemBase ID: 180091
Molecular Formular: C6H4F2N2O2
Molecular Mass: 174.1049664
Monoisotopic Mass: 174.02408382
SMILES and InChIs

SMILES:
Nc1c(cc(c(c1)[N+](=O)[O-])F)F
Canonical SMILES:
[O-][N+](=O)c1cc(N)c(cc1F)F
InChI:
InChI=1S/C6H4F2N2O2/c7-3-1-4(8)6(10(11)12)2-5(3)9/h1-2H,9H2
InChIKey:
LYWNQLCSOFZLOR-UHFFFAOYSA-N

Cite this record

CBID:180091 http://www.chembase.cn/molecule-180091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-difluoro-5-nitroaniline
IUPAC Traditional name
2,4-difluoro-5-nitroaniline
Synonyms
2,4-Difluoro-5-nitroaniline
CAS Number
123344-02-5
MDL Number
MFCD04038395
PubChem SID
164236001
PubChem CID
2758312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2758312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.345999  H Acceptors
H Donor LogD (pH = 5.5) 1.369706 
LogD (pH = 7.4) 1.369708  Log P 1.369708 
Molar Refractivity 38.5159 cm3 Polarizability 13.047325 Å3
Polar Surface Area 71.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
98 - 100°C expand Show data source
Hydrophobicity(logP)
1.296 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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