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515-15-6 molecular structure
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2-methyl-1H-1,3-benzodiazole

ChemBase ID: 85726
Molecular Formular: C8H8N2
Molecular Mass: 132.16252
Monoisotopic Mass: 132.06874827
SMILES and InChIs

SMILES:
n1c([nH]c2c1cccc2)C
Canonical SMILES:
Cc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)
InChIKey:
LDZYRENCLPUXAX-UHFFFAOYSA-N

Cite this record

CBID:85726 http://www.chembase.cn/molecule-85726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1H-1,3-benzodiazole
IUPAC Traditional name
2-methylbenaimidazole
Synonyms
2-Methyl-1H-benzoimidazole
2-methyl-1H-benzo[d]imidazole
2-Methylbenzimidazole
2-METHYLBENZIMIDAZOLE
2-甲基苯并咪唑
CAS Number
515-15-6
615-15-6
EC Number
210-411-9
MDL Number
MFCD00005598
Beilstein Number
112264
PubChem SID
24884352
162072842
24896787
PubChem CID
11984

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.701291  H Acceptors
H Donor LogD (pH = 5.5) 0.5915109 
LogD (pH = 7.4) 1.3486457  Log P 1.3825687 
Molar Refractivity 39.4092 cm3 Polarizability 16.465805 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174-178°C expand Show data source
175-177 °C expand Show data source
175-177 °C(lit.) expand Show data source
RTECS
DD9100000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
36/37/38 expand Show data source
R:22 expand Show data source
Safety Statements
26-37 expand Show data source
26-39 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (NT) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H8N2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206504 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M29800 external link
Packaging
100 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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