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Molecule
ID:70037
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₅H₃ClN₂O₂
Molecular Mass
158.54252
Exact Mass
157.98830503
Charge
0
InChI
InChI=1S/C5H3ClN2O2/c6-4-1-2-5(7-3-4)8(9)10/h1-3H
InChIKey
YUBHMOQVHOODEI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nc1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cn1)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8940598
LogD (pH = 7.4)
1.8940598
Log P
1.8940598
Molar Refractivity
35.3399
Polarizability
13.349332
Polar Surface Area
56.03
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
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JChem
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Academic Data
Names and Identifiers
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IUPAC Traditional name
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IUPAC name
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Synonyms
Registration numbers
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
Properties
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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
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PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR2032
Sigma Aldrich
714585
Chemik
CHH00147
Enamine
EN300-08929
Matrix Scientific
075557
Bide Pharmatech
BD2547
Alfa Aesar
H27000
A&J Pharmtech
AJA-O1470
Academic Data
PubChem
259806
Names and Identifiers
IUPAC Traditional name
5-chloro-2-nitropyridine
IUPAC name
5-chloro-2-nitropyridine
Synonyms
5-Chloro-2-nitropyridine 97+%
5-Chloro-2-nitropyridine
5-Chloro-2-nitropyridine
5-氯-2-硝基吡啶
3-Bromophenyl methyl sulphone
Registration numbers
CAS Number
52092-47-4
MDL Number
MFCD03092916
PubChem SID
162035762
PubChem CID
259806
Molecule Details
Sigma Aldrich
714585
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Properties
Product Information
Purity
95+%
Source
97%
Source
95%
Source
98%
Source
Empirical Formula (Hill Notation)
C5H3ClN2O2
Source
Safety Information
Storage Warning
IRRITANT
Source
Harmful/Irritant
Source
MSDS Link
Download link
Source
Download link
Source
TSCA Listed
false
Source
否
Source
GHS Pictograms
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Source
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
Hazardous to the aquatic environment
Acute hazard, category1
Chronic hazard, categories 1,2
GHS Precautionary statements
P261
-
P273
-
P280
-
P305+P351+P338
Source
P280H-
P305+P351+P338
Source
Packing Group
3
Source
GHS Signal Word
Danger
Source
GHS Hazard statements
H302
-
H315
-
H318
-
H335
-
H400
Source
H302
-
H315
-
H319
-
H335
Source
European Hazard Symbols
Harmful (Xn)
Source
Nature polluting (N)
Harmful (X)
Risk Statements
22
-
36/37/38
-
41
-
50
Source
22
-
36/37/38
Source
RID/ADR
UN 2811 6.1/PG 3
Source
UN Number
2811
Source
Hazard Class
6.1
Source
German water hazard class
2
Source
Safety Statements
26
-
37/39
-
61
Source
26
-
36/37
Source
Physical Property
Melting Point
120-123°C
Source
119-123 °C
Source
121 - 123°C
Source
120-123°C
Source
Hydrophobicity(logP)
1.31
Source
Source
Source
Source
Source