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1123172-88-2 molecular structure
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3,5-difluoro-4-nitrobenzonitrile

ChemBase ID: 288964
Molecular Formular: C7H2F2N2O2
Molecular Mass: 184.0997864
Monoisotopic Mass: 184.00843375
SMILES and InChIs

SMILES:
N#Cc1cc(F)c([N+](=O)[O-])c(F)c1
Canonical SMILES:
N#Cc1cc(F)c(c(c1)F)[N+](=O)[O-]
InChI:
InChI=1S/C7H2F2N2O2/c8-5-1-4(3-10)2-6(9)7(5)11(12)13/h1-2H
InChIKey:
NZIZYTSUHGNYMD-UHFFFAOYSA-N

Cite this record

CBID:288964 http://www.chembase.cn/molecule-288964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-difluoro-4-nitrobenzonitrile
IUPAC Traditional name
3,5-difluoro-4-nitrobenzonitrile
Synonyms
3,5-Difluoro-4-nitrobenzonitrile
CAS Number
1123172-88-2
MDL Number
MFCD13193247
PubChem SID
180674495
PubChem CID
57364465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215471 Please log in.
Data Source Data ID
PubChem 57364465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0547302  LogD (pH = 7.4) 2.0547302 
Log P 2.0547302  Molar Refractivity 38.5329 cm3
Polarizability 13.7389 Å3 Polar Surface Area 66.93 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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