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Molecule
ID:43598
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₅H₃ClINO
Molecular Mass
255.44089
Exact Mass
254.8947894
Charge
0
InChI
InChI=1S/C5H3ClINO/c6-5-3(9)1-2-4(7)8-5/h1-2,9H
InChIKey
WQSIHSWWVYQVPV-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(c(n1)Cl)O
Isomeric Smiles
n1c(c(ccc1I)O)Cl
Calculated Properties
JChem
Acid pKa
6.8540783
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.219375
LogD (pH = 7.4)
1.6150937
Log P
2.237762
Molar Refractivity
44.8187
Polarizability
17.529318
Polar Surface Area
33.12
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
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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
Data Source
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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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PubChem SID
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PubChem CID
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CAS Number
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MDL Number
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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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
Matrix Scientific
046945
Key Organics
ED-0052
Sigma Aldrich
734497
Academic Data
PubChem
10777417
Names and Identifiers
IUPAC Traditional name
2-chloro-6-iodopyridin-3-ol
IUPAC name
2-chloro-6-iodopyridin-3-ol
Synonyms
2-Chloro-6-iodo-3-pyridinol
2-Chloro-3-hydroxy-6-iodopyridine
Registration numbers
PubChem SID
162048361
PubChem CID
10777417
CAS Number
185220-68-2
MDL Number
MFCD10566651
Properties
Physical Property
Melting Point
142-143°C
Source
142 - 143 °C
Source
141-145 °C
Source
Safety Information
MSDS Link
Download link
Source
Download link
Source
TSCA Listed
false
Source
Storage Warning
IRRITANT
Source
Safety Statements
26
-
39
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
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Source
GHS Hazard statements
H302
-
H315
-
H318
-
H335
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
Risk Statements
22
-
37/38
-
41
Source
German water hazard class
1
Source
GHS Signal Word
Danger
Source
European Hazard Symbols
Harmful (Xn)
Source
Product Information
Purity
>95%
Source
>97%
Source
97%
Source
Empirical Formula (Hill Notation)
C5H3ClINO
Source
Molecule Details
Sigma Aldrich
734497
Packaging
1 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Harmful (Xn)