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Molecule
ID:7243
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/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
InChIKey
SKWTUNAAJNDEIK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)[N+](=O)[O-])C
Isomeric Smiles
c1c(cc(c(c1)C)[N+](=O)[O-])F
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
13.726675
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
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
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
•
Synonyms
•
IUPAC name
Registration numbers
Properties
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Physical Property
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Safety Information
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
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MP Biomedicals
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
002199
Apollo Scientific
PC4040
MP Biomedicals
05206157
Sigma Aldrich
F12200
Chemik
CHB85812
Enamine
EN300-66250
Bide Pharmatech
BD10470
Alfa Aesar
B24677
Academic Data
PubChem
67965
Names and Identifiers
IUPAC Traditional name
2-nitro-4-fluorotoluene
Synonyms
4-Fluoro-2-nitrotoluene
4-Fluoro-2-nitrotoluene 98%
5-Fluoro-2-methylnitrobenzene
4-氟-2-硝基甲苯
4-Fluoro-2-nitrotoluene
4-fluoro-1-methyl-2-nitrobenzene
IUPAC name
4-fluoro-1-methyl-2-nitrobenzene
Registration numbers
CAS Number
446-10-6
MDL Number
MFCD00007200
EC Number
207-161-8
PubChem SID
160970550
24894755
PubChem CID
67965
Beilstein Number
1946051
Molecule Details
MP Biomedicals
05206157
MP Biomedicals Rare Chemical collection
Sigma Aldrich
F12200
Packaging
10, 50 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
MDL Number
•
EC Number
•
PubChem SID
•
PubChem CID
•
Beilstein Number
Properties
Physical Property
Density
1.260
Source
1.26
Source
Refractive Index
1.5218
Source
1.523
Source
n20/D 1.522(lit.)
Source
1.5230
Source
Melting Point
27°C
Source
25-27°C
Source
27 °C(lit.)
Source
26 - 27°C
Source
25-27°C
Source
Boiling Point
138-139°C/83mm
Source
137-139°C/83mm
Source
138-139 °C/83 mmHg(lit.)
Source
137-139°C/83mm
Source
Flash Point
98°C
Source
210.2 °F
Source
99 °C
Source
98°C(208°F)
Source
Hydrophobicity(logP)
2.447
Source
Safety Information
MSDS Link
Download link
Source
Download link
Source
Download link
Source
TSCA Listed
false
Source
否
Source
Storage Warning
IRRITANT, TOXIC
Source
Harmful/Irritant
Source
GHS Hazard statements
H302
-
H315
-
H319
-
H335
Source
H331
-
H302
-
H312
-
H315
-
H319
-
H335
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Risk Statements
22
-
36/37/38
Source
20/21/22
-
36/37/38
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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
Safety Statements
26
Source
9
-
26
-
36/37
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
GHS Signal Word
Warning
Source
German water hazard class
2
Source
UN Number
UN2811
Source
Hazard Class
6.1
Source
Packing Group
III
Source
Product Information
Certificate of Analysis
Download link
Source
Purity
98%
Source
95%
Source
Linear Formula
CH3C6H3(NO2)F
Source
Source
Source
Harmful (Xn)