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13750-62-4 molecular structure
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1-benzyl-2-methyl-1H-imidazole

ChemBase ID: 150638
Molecular Formular: C11H12N2
Molecular Mass: 172.22638
Monoisotopic Mass: 172.10004839
SMILES and InChIs

SMILES:
Cc1nccn1Cc1ccccc1
Canonical SMILES:
Cc1nccn1Cc1ccccc1
InChI:
InChI=1S/C11H12N2/c1-10-12-7-8-13(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKey:
FBHPRUXJQNWTEW-UHFFFAOYSA-N

Cite this record

CBID:150638 http://www.chembase.cn/molecule-150638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-2-methyl-1H-imidazole
IUPAC Traditional name
1-benzyl-2-methylimidazole
Synonyms
1-Benzyl-2-methylimidazole
1-benzyl-2-methylimidazole
1-苄基-2-甲基咪唑
CAS Number
13750-62-4
EC Number
237-333-8
MDL Number
MFCD00010637
PubChem SID
162244799
24863013
PubChem CID
83699

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 83699 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.918023  LogD (pH = 7.4) 1.695383 
Log P 1.9259897  Molar Refractivity 52.9628 cm3
Polarizability 20.278923 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)
Boiling Point
125-127 °C/3 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.105 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5645(lit.) expand Show data source
RTECS
NI7722500 expand Show data source
European Hazard Symbols
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
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
90% expand Show data source
97% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C11H12N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 369713 external link
Packaging
100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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