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Molecule
ID:12412
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₅H₃ClIN
Molecular Mass
239.44149
Exact Mass
238.89987478
Charge
0
InChI
InChI=1S/C5H3ClIN/c6-5-3-4(7)1-2-8-5/h1-3H
InChIKey
KJKIPRQNFDUULB-UHFFFAOYSA-N
Canonic Smiles
Ic1ccnc(c1)Cl
Isomeric Smiles
c1cnc(cc1I)Cl
Calculated Properties
JChem
Lipinski's Rule of Five
true
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.508738
LogD (pH = 7.4)
2.5087397
Log P
2.5087397
Molar Refractivity
43.1297
Polarizability
16.709862
Polar Surface Area
12.89
Rotatable Bonds
0
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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Quote
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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
•
Synonyms
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IUPAC name
•
IUPAC Traditional name
Registration numbers
Properties
•
Safety Information
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Physical Property
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
009790
Apollo Scientific
OR5643
Adesis
2-116
Sigma Aldrich
647403
TRC
C367270
Chemik
CHH03400
Enamine
EN300-95736
Bide Pharmatech
BD9532
Alfa Aesar
L19623
A&J Pharmtech
AJA-O15990
AJA-O7758
AJA-O8631
AJA-O35398
Academic Data
PubChem
1516511
Names and Identifiers
Synonyms
2-Chloro-4-iodopyridine
2-Chloro-4-iodo-pyridine
2-Chloro-4-iodopyridine
4-Iodo-2-chloropyridine
2-氯-4-碘吡啶
IUPAC name
2-chloro-4-iodopyridine
IUPAC Traditional name
2-chloro-4-iodopyridine
Registration numbers
CAS Number
153034-86-7
MDL Number
MFCD01861983
EC Number
000-000-0
Beilstein Number
108668
PubChem SID
24883533
160975719
PubChem CID
1516511
Molecule Details
Sigma Aldrich
647403
Packaging
1, 5 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
•
Beilstein Number
•
PubChem SID
•
PubChem CID
Properties
Safety Information
TSCA Listed
false
Source
否
Source
MSDS Link
Download link
Source
Download link
Source
Download link
Source
IRRITANT
Source
Irritant/Light Sensitive
Source
Light Sensitive
Source
Harmful (Xn)
Danger
Source
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
3
Source
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Source
22
-
41
-
43
Source
20/21/22
-
36/37/38
Source
P280
-
P305+P351+P338
Source
P261
-
P301+P310
-
P305+P351+P338
-
P361
-
P405
-P501A
Source
26
-
36/37/39
Source
26
-
36/37
Source
H302
-
H317
-
H318
Source
H301
-
H311
-
H332
-
H315
-
H319
-
H335
Source
Physical Property
41.2-41.3°C
Source
42-44°C
Source
42-43 °C(lit.)
Source
42-43°C
Source
42-44°C
Source
>110°C
Source
>230 °F
Source
>110 °C
Product Information
95%
Source
97%
Source
99%
Source
98%
Source
C5H3ClIN
Source
Download link
Source
Source
Harmful (X)
Source
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
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
Source
Solubility
Chloroform
Source
Ethyl Acetate
Source
Apperance
Off-White Solid
Source
off-white to light yellow crystal
Source
Hydrophobicity(logP)
2.594
Source
Storage Warning
European Hazard Symbols
GHS Signal Word
GHS Pictograms
German water hazard class
Personal Protective Equipment
Risk Statements
GHS Precautionary statements
Safety Statements
GHS Hazard statements
Melting Point
Flash Point
Purity
Empirical Formula (Hill Notation)
Certificate of Analysis