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5153-69-5 molecular structure
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1-fluoro-4-[(E)-2-nitroethenyl]benzene

ChemBase ID: 137067
Molecular Formular: C8H6FNO2
Molecular Mass: 167.1371432
Monoisotopic Mass: 167.03825666
SMILES and InChIs

SMILES:
c1cc(ccc1/C=C/[N+](=O)[O-])F
Canonical SMILES:
Fc1ccc(cc1)/C=C/[N+](=O)[O-]
InChI:
InChI=1S/C8H6FNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H/b6-5+
InChIKey:
VRFSQVFSQAYHRU-AATRIKPKSA-N

Cite this record

CBID:137067 http://www.chembase.cn/molecule-137067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluoro-4-[(E)-2-nitroethenyl]benzene
1-fluoro-4-(2-nitroethenyl)benzene
IUPAC Traditional name
styrene, p-fluoro-β-nitro-
Synonyms
trans-4-Fluoro-β-nitrostyrene
1-(4-Fluorophenyl)-2-nitroethylene
4-Fluoro-β-nitrostyrene
反式-4-氟-β-硝基苯乙烯
1-(4-氟苯基)-2-硝基乙烯
4-氟-β-硝基苯乙烯
CAS Number
5153-69-5
706-08-1
EC Number
211-891-2
MDL Number
MFCD00024824
Beilstein Number
2208372
PubChem SID
24846347
162231332
PubChem CID
5381680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5381680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.27005  LogD (pH = 7.4) 2.27005 
Log P 2.27005  Molar Refractivity 42.2647 cm3
Polarizability 15.466606 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99-102 °C expand Show data source
RTECS
WL4810000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
22-41-52/53 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-39-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Purity
≥98.5% (sum of isomers, GC) expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C8H6FNO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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