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Molecule
ID:7540
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₆FNO₂
Molecular Mass
155.1264432
Exact Mass
155.03825666
Charge
0
InChI
InChI=1S/C7H6FNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
InChIKey
WZMOWQCNPFDWPA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)F)[N+](=O)[O-]
Isomeric Smiles
c1c(c(cc(c1)C)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5693533
LogD (pH = 7.4)
2.5693533
Log P
2.5693533
Molar Refractivity
37.6361
Polarizability
13.725929
Polar Surface Area
43.14
Rotatable Bonds
1
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
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Academic Data
Names and Identifiers
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IUPAC name
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Synonyms
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IUPAC Traditional name
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Product Information
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Safety Information
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Physical Property
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
PC4020
Matrix Scientific
002599
Sigma Aldrich
283363
47184
Chemik
CHB86541
Bide Pharmatech
BD10468
Enamine
EN300-93078
Alfa Aesar
A10840
Academic Data
PubChem
67966
Names and Identifiers
IUPAC name
2-fluoro-4-methyl-1-nitrobenzene
Synonyms
3-Fluoro-4-nitrotoluene
3-Fluoro-4-nitrotoluene 99%
2-Fluoro-4-methylnitrobenzene
3-氟-4-硝基甲苯
3-Fluoro-4-nitrotoluene
2-fluoro-4-methyl-1-nitrobenzene
IUPAC Traditional name
2-fluoro-4-methyl-1-nitrobenzene
Registration numbers
Beilstein Number
2502584
MDL Number
MFCD00007053
CAS Number
446-34-4
EC Number
207-166-5
PubChem SID
160970847
24857103
24870764
PubChem CID
67966
Properties
Product Information
Purity
99%
Source
≥99.0% (GC)
Source
95%
Source
98%
Source
Linear Formula
CH3C6H3(NO2)F
Source
Grade
purum
Source
Safety Information
Storage Warning
IRRITANT
Source
Harmful/Irritant
Source
TSCA Listed
true
Source
是
Source
MSDS Link
Download link
Source
Download link
Source
Download link
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Hazard statements
H302
-
H312
-
H315
-
H319
-
H332
-
H335
Source
H331
-
H302
-
H312
-
H315
-
H319
-
H335
Source
Risk Statements
20/21/22
-
36/37/38
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
Source
German water hazard class
3
Source
GHS Signal Word
Warning
Source
Safety Statements
26
-
36/37
Source
9
-
26
-
36/37
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
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Packing Group
III
Source
UN Number
UN2811
Source
Hazard Class
6.1
Source
Physical Property
Melting Point
53-55°C
Source
52-55 °C(lit.)
Source
52-55 °C
Source
51-55°C
Source
Boiling Point
97-98°C/3mm
Source
97-98°C
Source
97-98 °C/3 mmHg(lit.)
Source
97-98°C/3mm
Source
Density
1.438
Source
Flash Point
110°C
Source
230 °F
Source
110 °C
Source
>110°C(230°F)
Source
Hydrophobicity(logP)
2.227
Source
Molecule Details
Sigma Aldrich
283363
Packaging
1, 5, 25 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
•
Beilstein Number
•
MDL Number
•
CAS Number
•
EC Number
•
PubChem SID
•
PubChem CID
Harmful (Xn)
