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Molecule
ID:7622
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₃FN₂O₂
Molecular Mass
166.1093232
Exact Mass
166.01785557
Charge
0
InChI
InChI=1S/C7H3FN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
InChIKey
YLACBMHBZVYOAP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1F)[N+](=O)[O-]
Isomeric Smiles
C(#N)c1c(F)ccc([N+](=O)[O-])c1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9120281
LogD (pH = 7.4)
1.9120281
Log P
1.9120281
Molar Refractivity
38.3165
Polarizability
13.858147
Polar Surface Area
66.93
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
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RDKit
•
JChem
Data Source
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Commercial Catalog
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Academic Data
Names and Identifiers
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IUPAC name
•
IUPAC Traditional name
•
Synonyms
Registration numbers
Properties
•
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
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
PC3937
Maybridge
TL00351
Matrix Scientific
002715
InterBioScreen
BB_SC-3002
Sigma Aldrich
544221
Chemik
CHB27691
Enamine
EN300-115309
Bide Pharmatech
BD10226
Alfa Aesar
A12417
A&J Pharmtech
AJA-O38668
Academic Data
PubChem
519417
Names and Identifiers
IUPAC name
2-fluoro-5-nitrobenzonitrile
IUPAC Traditional name
2-fluoro-5-nitrobenzonitrile
Synonyms
2-Fluoro-5-nitrobenzonitrile
2-Fluoro-5-nitrobenzonitrile 97%
3-Cyano-4-fluoronitrobenzene
2-氟-5-硝基苯腈
2-Fluoro-5-nitrobenzonitrile
2-氟-5-硝基苯甲腈
Registration numbers
CAS Number
17417-09-3
MDL Number
MFCD00042299
PubChem SID
160970929
24878717
PubChem CID
519417
Beilstein Number
2048720
Properties
Product Information
Purity
97%
Source
95%
Source
98%
Source
98+%
Source
Linear Formula
FC6H3(CN)NO2
Source
Safety Information
MSDS Link
Download link
Source
Download link
Source
Storage Warning
IRRITANT, TOXIC
Source
Toxic/Harmful/Irritant
Source
TSCA Listed
false
Source
否
Source
GHS Hazard statements
H302
-
H312
-
H315
-
H319
-
H332
-
H335
Source
H331
-
H302
-
H312
-
H315
-
H319
-
H335
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Safety Statements
26
-
36
Source
9
-
26
-
36/37
Source
German water hazard class
3
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
Source
GHS Signal Word
Warning
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
Risk Statements
20/21/22
-
36/37/38
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
UN Number
UN3439
Source
Packing Group
III
Source
Hazard Class
6.1
Source
Physical Property
Melting Point
70-72°C
Source
76-80 °C(lit.)
Source
76 - 80°C
Source
70-72°C
Source
Hydrophobicity(logP)
1.461
Source
Molecule Details
Sigma Aldrich
544221
Packaging
1 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
MDL Number
•
PubChem SID
•
PubChem CID
•
Beilstein Number
Harmful (Xn)
