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113269-06-0 molecular structure
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4-fluoro-5-nitrobenzene-1,2-diamine

ChemBase ID: 95405
Molecular Formular: C6H6FN3O2
Molecular Mass: 171.1291432
Monoisotopic Mass: 171.04440467
SMILES and InChIs

SMILES:
[N+](=O)(c1c(cc(c(c1)N)N)F)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(N)c(cc1F)N
InChI:
InChI=1S/C6H6FN3O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,8-9H2
InChIKey:
QZNALIMEKAACKP-UHFFFAOYSA-N

Cite this record

CBID:95405 http://www.chembase.cn/molecule-95405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-5-nitrobenzene-1,2-diamine
IUPAC Traditional name
4-fluoro-5-nitrobenzene-1,2-diamine
Synonyms
4,5-Diamine-2-fluoronitrobenzene
4-Fluoro-5-nitrobenzene-1,2-diamine
CAS Number
113269-06-0
MDL Number
MFCD00828924
PubChem SID
162082054
PubChem CID
3782733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3782733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.801746  H Acceptors
H Donor LogD (pH = 5.5) 0.39801902 
LogD (pH = 7.4) 0.39807928  Log P 0.39808002 
Molar Refractivity 42.9999 cm3 Polarizability 14.340623 Å3
Polar Surface Area 97.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
195-196°C expand Show data source
Storage Warning
Toxic/Harmful/Keep Cold expand Show data source
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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