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670-96-2 molecular structure
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2-phenyl-1H-imidazole

ChemBase ID: 85924
Molecular Formular: C9H8N2
Molecular Mass: 144.17322
Monoisotopic Mass: 144.06874827
SMILES and InChIs

SMILES:
[nH]1c(ncc1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)c1ncc[nH]1
InChI:
InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)
InChIKey:
ZCUJYXPAKHMBAZ-UHFFFAOYSA-N

Cite this record

CBID:85924 http://www.chembase.cn/molecule-85924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-1H-imidazole
IUPAC Traditional name
1H-imidazole, 2-phenyl-
Synonyms
2-Phenyl-1H-imidazole
2-Phenylimidazole
2-phenylimidazole
2-苯基咪唑
CAS Number
670-96-2
EC Number
211-581-7
MDL Number
MFCD00005186
Beilstein Number
114011
PubChem SID
24853589
162073040
PubChem CID
69591

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.67253  H Acceptors
H Donor LogD (pH = 5.5) 1.1985743 
LogD (pH = 7.4) 1.8489451  Log P 1.879546 
Molar Refractivity 54.1144 cm3 Polarizability 17.44885 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
142-148 °C(lit.) expand Show data source
146-150°C expand Show data source
Boiling Point
198-200°C/7mm expand Show data source
Flash Point
200°C(392°F) expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C9H8N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 226769 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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