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108159-96-2 molecular structure
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3-fluoro-5-nitrobenzaldehyde

ChemBase ID: 69256
Molecular Formular: C7H4FNO3
Molecular Mass: 169.1099632
Monoisotopic Mass: 169.01752121
SMILES and InChIs

SMILES:
C(=O)c1cc(cc(c1)[N+](=O)[O-])F
Canonical SMILES:
O=Cc1cc(F)cc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C7H4FNO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-4H
InChIKey:
BNZAUKCPEARMKF-UHFFFAOYSA-N

Cite this record

CBID:69256 http://www.chembase.cn/molecule-69256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-5-nitrobenzaldehyde
IUPAC Traditional name
3-fluoro-5-nitrobenzaldehyde
Synonyms
3-Fluoro-5-nitrobenzaldehyde
CAS Number
108159-96-2
MDL Number
MFCD11111000
PubChem SID
162034983
PubChem CID
13640590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13640590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7684343  LogD (pH = 7.4) 1.7684343 
Log P 1.7684343  Molar Refractivity 39.1789 cm3
Polarizability 13.954562 Å3 Polar Surface Area 60.21 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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