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Molecule
ID:8482
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₆H₃ClN₂
Molecular Mass
138.55442
Exact Mass
137.99847579
Charge
0
InChI
InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
InChIKey
JAUPUQRPBNDMDT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1Cl
Isomeric Smiles
N#Cc1c(Cl)nccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4358914
LogD (pH = 7.4)
1.4358914
Log P
1.4358914
Molar Refractivity
35.4888
Polarizability
13.2328
Polar Surface Area
36.68
Rotatable Bonds
0
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
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
IUPAC name
•
Synonyms
•
IUPAC Traditional name
Registration numbers
Properties
•
Product Information
•
Physical Property
•
Safety Information
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR8401
Matrix Scientific
004113
InterBioScreen
BB_SC-1726
Sigma Aldrich
535338
TRC
C365110
Chemik
CHH00200
Bide Pharmatech
BD3167
Alfa Aesar
A14818
A&J Pharmtech
AJA-O38482
Academic Data
PubChem
81079
Names and Identifiers
IUPAC name
2-chloropyridine-3-carbonitrile
Synonyms
2-Chloronicotinonitrile
2-Chloro-3-cyanopyridine
2-Chloronicotinonitrile 97%
2-Chloropyridine-3-carbonitrile
2-氯-3-氰基吡啶
2-Chloro-3-pyridinecarbonitrile
2-Chloronicotinonitrile
2-氯-3-吡啶甲腈
2-Chloro-3-pyridinecarbonitrile
NSC 73287
2-Chloro-3-cyanopyridine
2-Chloro-nicotinonitrile
2-Chloro-3-cyanopyridine
2-氯-3-氰基吡啶
IUPAC Traditional name
2-chloropyridine-3-carbonitrile
Registration numbers
CAS Number
6602-54-6
MDL Number
MFCD00014628
EC Number
229-550-1
Beilstein Number
115772
PubChem SID
24877547
160971789
PubChem CID
81079
Molecule Details
Sigma Aldrich
535338
Packaging
25, 500 g in poly bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
MDL Number
•
EC Number
•
Beilstein Number
•
PubChem SID
•
PubChem CID
Properties
Product Information
Purity
98%
Source
Empirical Formula (Hill Notation)
C6H3ClN2
Source
Certificate of Analysis
Download link
Source
Physical Property
Boiling Point
112°C/1mm
Source
112°C/1mm
Source
106-109°C
Source
104-109°C
Source
104-107 °C(lit.)
Source
105-109°C
Source
Safety Information
Download link
Source
Download link
Source
Download link
Source
false
Source
否
Source
Storage Warning
IRRITANT-HARMFUL, TOXIC
Source
Toxic/Harmful/Irritant/Store under Argon
Source
RID/ADR
UN 3439 6.1/PG 3
Source
Risk Statements
20/21/22
-
36/37/38
Source
Safety Statements
26
-
36
Source
26
-
36/37
Source
UN Number
3439
Source
UN3439
Source
German water hazard class
3
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Signal Word
Warning
Source
GHS Hazard statements
H302
-
H312
-
H315
-
H319
-
H332
-
H335
Source
H311
-
H302
-
H332
-
H315
-
H319
-
H335
Source
Packing Group
3
Source
III
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
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P280H-
P305+P351+P338
-
P309
-
P310
Source
Hazard Class
6.1
Source
Melting Point
MSDS Link
TSCA Listed
Source
Source
Harmful (Xn)
