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Molecule
ID:74738
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₃H₃ClN₂
Molecular Mass
102.52232
Exact Mass
101.99847579
Charge
0
InChI
InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)
InChIKey
OCVXSFKKWXMYPF-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc[nH]1
Isomeric Smiles
[nH]1ccnc1Cl
Calculated Properties
JChem
Acid pKa
10.556106
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.7361528
LogD (pH = 7.4)
0.76806885
Log P
0.7687901
Molar Refractivity
24.0387
Polarizability
9.151576
Polar Surface Area
28.68
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
•
Synonyms
•
IUPAC Traditional name
•
IUPAC name
Registration numbers
•
PubChem SID
•
CAS Number
•
MDL Number
•
PubChem CID
Properties
•
Safety Information
•
Physical Property
•
Product Information
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR10411
Sigma Aldrich
666408
Alfa Aesar
H51863
A&J Pharmtech
AJA-O11467
Academic Data
PubChem
2773328
Names and Identifiers
Synonyms
2-Chloro-1H-imidazole
2-氯咪唑
2-Chloroimidazole
2-Chloro-1H-imidazole
2-氯-1H-咪唑
IUPAC Traditional name
2-chloroimidazole
IUPAC name
2-chloro-1H-imidazole
Registration numbers
PubChem SID
24884793
162039656
CAS Number
16265-04-6
MDL Number
MFCD02179530
PubChem CID
2773328
Molecule Details
Sigma Aldrich
666408
Packaging
1 g in glass bottle
250 mg in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Properties
Safety Information
Storage Warning
Harmful/Irritant/Keep Cold
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
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
GHS Signal Word
Danger
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P261
-
P301+P310
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P305+P351+P338
-
P302+P352
-
P405
-P501A
Source
Risk Statements
22
-
37/38
-
41
Source
German water hazard class
3
Source
MSDS Link
Download link
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
GHS Hazard statements
H302
-
H315
-
H318
-
H335
Source
H301
-
H315
-
H335
-
H318
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
Storage Temperature
2-8°C
Source
Safety Statements
26
-
36/39
Source
26
-
36/37/39
Source
TSCA Listed
否
Source
Physical Property
Melting Point
165-170 °C
Source
165-166°C
Source
Product Information
Purity
97%
Source
Empirical Formula (Hill Notation)
C3H3ClN2
Source
Source