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1632-83-3 molecular structure
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1-methyl-1H-1,3-benzodiazole

ChemBase ID: 89167
Molecular Formular: C8H8N2
Molecular Mass: 132.16252
Monoisotopic Mass: 132.06874827
SMILES and InChIs

SMILES:
n1(c2c(cccc2)nc1)C
Canonical SMILES:
Cn1cnc2c1cccc2
InChI:
InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3
InChIKey:
FGYADSCZTQOAFK-UHFFFAOYSA-N

Cite this record

CBID:89167 http://www.chembase.cn/molecule-89167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-1,3-benzodiazole
IUPAC Traditional name
1-methyl-1,3-benzodiazole
Synonyms
1-Methyl-1H-benzimidazole
1-Methylbenzimidazole
1-Methylbenzimidazole
1-甲基苯并咪唑
CAS Number
1632-83-3
MDL Number
MFCD00192275
PubChem SID
162076051
24864808
PubChem CID
95890

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1653141  LogD (pH = 7.4) 1.4764063 
Log P 1.48318  Molar Refractivity 39.8652 cm3
Polarizability 16.464737 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-62 °C(lit.) expand Show data source
59-62°C expand Show data source
59-62°C expand Show data source
Boiling Point
154 °C/12 mmHg(lit.) expand Show data source
154°C/12mm expand Show data source
154°C/12mm expand Show data source
Storage Warning
Harmful/Irritant/Corrosive/Store under Argon 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
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
Safety Statements
26-36/39 expand Show data source
26-37 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, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C8H8N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 399353 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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