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7164-98-9 molecular structure
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1-phenyl-1H-imidazole

ChemBase ID: 8669
Molecular Formular: C9H8N2
Molecular Mass: 144.17322
Monoisotopic Mass: 144.06874827
SMILES and InChIs

SMILES:
c1ccc(cc1)n1ccnc1
Canonical SMILES:
c1ccc(cc1)n1cncc1
InChI:
InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H
InChIKey:
SEULWJSKCVACTH-UHFFFAOYSA-N

Cite this record

CBID:8669 http://www.chembase.cn/molecule-8669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-1H-imidazole
IUPAC Traditional name
1-phenyl-1H-imidazole
Synonyms
1-phenyl-1H-imidazole
1-Phenylimidazole
1-Phenylimidazole
1-苯基咪唑
CAS Number
7164-98-9
MDL Number
MFCD00041204
Beilstein Number
112356
PubChem SID
24861941
160971976
PubChem CID
81595

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2610713  LogD (pH = 7.4) 1.7038611 
Log P 1.7364103  Molar Refractivity 54.0064 cm3
Polarizability 17.456593 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
13 °C(lit.) expand Show data source
13°C expand Show data source
13°C expand Show data source
Boiling Point
142 °C/15 mmHg(lit.) expand Show data source
142°C/15mm expand Show data source
142°C/15mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.12 expand Show data source
1.14 expand Show data source
1.14 g/mL at 25 °C(lit.) expand Show data source
1.140 expand Show data source
Refractive Index
1.6000 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT 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
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H315-H319 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 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
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C9H8N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 357774 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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