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Molecule
ID:89167
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₈H₈N₂
Molecular Mass
132.16252
Exact Mass
132.06874827
Charge
0
InChI
InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3
InChIKey
FGYADSCZTQOAFK-UHFFFAOYSA-N
Canonic Smiles
Cn1cnc2c1cccc2
Isomeric Smiles
n1(c2c(cccc2)nc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.1653141
LogD (pH = 7.4)
1.4764063
Log P
1.48318
Molar Refractivity
39.8652
Polarizability
16.464737
Polar Surface Area
17.82
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
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Commercial Catalog
Names and Identifiers
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Synonyms
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IUPAC Traditional name
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IUPAC name
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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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
Academic Data
PubChem
95890
Commercial Catalog
Apollo Scientific
OR46520
Sigma Aldrich
399353
Alfa Aesar
B25472
Bide Pharmatech
BD6329
A&J Pharmtech
AJA-O11469
Names and Identifiers
Synonyms
1-Methylbenzimidazole
1-甲基苯并咪唑
1-Methyl-1H-benzimidazole
1-Methylbenzimidazole
IUPAC Traditional name
1-methyl-1,3-benzodiazole
IUPAC name
1-methyl-1H-1,3-benzodiazole
Registration numbers
CAS Number
1632-83-3
MDL Number
MFCD00192275
PubChem SID
162076051
24864808
PubChem CID
95890
Properties
Physical Property
Boiling Point
154°C/12mm
Source
154 °C/12 mmHg(lit.)
Source
154°C/12mm
Source
Melting Point
59-62°C
Source
59-62 °C(lit.)
Source
59-62°C
Source
Safety Information
Storage Warning
Harmful/Irritant/Corrosive/Store under Argon
Source
German water hazard class
3
Source
GHS Hazard statements
H302
-
H315
-
H318
-
H335
Source
H315
-
H319
-
H335
Source
European Hazard Symbols
Harmful (Xn)
Source
Irritant (Xi)
Source
GHS Signal Word
Danger
Source
Risk Statements
22
-
37/38
-
41
Source
36/37/38
Source
Safety Statements
26
-
36/39
Source
26
-
37
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
MSDS Link
Download link
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Source
TSCA Listed
否
Source
Product Information
Purity
99%
Source
98%
Source
97%
Source
Empirical Formula (Hill Notation)
C8H8N2
Source
Molecule Details
Sigma Aldrich
399353
Packaging
5, 25 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Harmful (Xn)
Irritant (Xi)
