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Molecule
ID:7240
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₃F₄NO₂
Molecular Mass
209.0978328
Exact Mass
209.00999122
Charge
0
InChI
InChI=1S/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
InChIKey
WMQOSURXFLBTPC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(c(c1)C(F)(F)F)[N+](=O)[O-])F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9337804
LogD (pH = 7.4)
2.9337804
Log P
2.9337804
Molar Refractivity
38.5686
Polarizability
13.609036
Polar Surface Area
43.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
Data Source
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Commercial Catalog
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Academic Data
Names and Identifiers
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IUPAC Traditional name
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Synonyms
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IUPAC name
Registration numbers
Properties
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Safety Information
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Physical Property
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
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MP Biomedicals
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Sigma Aldrich
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TRC
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
002195
Apollo Scientific
PC3952
MP Biomedicals
05215262
Sigma Aldrich
365831
TRC
F594600
Chemik
CHB55391
Enamine
EN300-118944
Bide Pharmatech
BD10220
Alfa Aesar
A18780
A&J Pharmtech
AJA-O6532
Academic Data
PubChem
223094
Names and Identifiers
IUPAC Traditional name
4-fluoro-1-nitro-2-(trifluoromethyl)benzene
Synonyms
5-Fluoro-2-nitrobenzotrifluoride
2-Nitro-5,alpha,alpha,alpha-tetrafluorotoluene
5-Fluoro-2-nitrobenzotrifluoride 99%
4-Fluoro-2-(trifluoromethyl)nitrobenzene
4-Fluoro-1-nitro-2-(trifluoromethyl)benzene
4-Nitro-3-(trifluoromethyl)fluorobenzene
5-氟-2-硝基三氟甲苯
4-fluoro-1-nitro-2-(trifluoromethyl)benzene
5-Fluoro-2-nitro(trifluoromethyl)benzene
1-Fluoro-3-trifluoromethyl-4-nitrobenzene
α,α,α,5-Tetrafluoro-2-nitrotoluene
5-Fluoro-2-nitrobenzotrifluoride
4-Fluoro-6-(trifluoromethyl)nitrobenzene
NSC 10304
2-硝基-5-氟三氟甲苯
2-Nitro-α,α,α,5-tetrafluorotoluene
5-氟-2硝基三氟甲苯
IUPAC name
4-fluoro-1-nitro-2-(trifluoromethyl)benzene
Registration numbers
MDL Number
MFCD00039741
Beilstein Number
3304470
CAS Number
393-09-9
PubChem CID
223094
PubChem SID
160970547
24862585
Properties
Safety Information
TSCA Listed
false
Source
否
Source
MSDS Link
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Storage Warning
IRRITANT
Source
Harmful/Irritant
Source
RID/ADR
UN 1325 4.1/PG 2
Source
UN Number
1325
Source
UN2811
Source
Packing Group
2
Source
III
Source
German water hazard class
3
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P280H-
P305+P351+P338
-
P302+P352
-
P309
-
P310
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
Risk Statements
36/37/38
Source
20/21/22
-
36/38
Source
European Hazard Symbols
Irritant (Xi)
Source
Harmful (X)
Source
Hazard Class
4.1
Source
6.1
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
H311
-
H302
-
H332
-
H315
-
H319
Source
GHS Signal Word
Warning
Source
Safety Statements
26
-
36/37/39
Source
26
-
28
-
36/37
Source
Storage Condition
Refrigerator
Source
Physical Property
Melting Point
23°C
Source
23 °C(lit.)
Source
23 - 25°C
Source
22-24°C
Source
Density
1.497
Source
1.497 g/mL at 25 °C(lit.)
Source
Boiling Point
198-199°C
Source
198-199 °C(lit.)
Source
87-88°C/2mm
Source
Refractive Index
1.4600
Source
1.46
Source
n20/D 1.46(lit.)
Source
Flash Point
88°C
Source
89 °C
Source
192.2 °F
Source
88°C(190°F)
Source
Solubility
Chloroform
Source
Methanol
Source
Apperance
Pale Yellow Oil
Source
Hydrophobicity(logP)
2.911
Source
Product Information
Purity
98%
Source
99%
Source
95%
Source
98+%
Source
97%
Source
Certificate of Analysis
Download link
Source
Download link
Source
Linear Formula
FC6H3(NO2)CF3
Source
Molecule Details
MP Biomedicals
05215262
MP Biomedicals Rare Chemical collection
Sigma Aldrich
365831
Packaging
5 g in glass bottle
TRC
F594600
A tri-substitiuted benzene derivative used in the preparation of androgen receptor modulators and other pharmaceutical compounds.
References
PubChem Literature
From Data Sources
•
Trump, R.P. et al.: J. Comb. Chem., 9, 107 (2007)
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
Beilstein Number
•
CAS Number
•
PubChem CID
•
PubChem SID
Irritant (Xi)
Harmful (X)