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13569-96-5 molecular structure
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4-(4-bromophenyl)-1H-imidazole

ChemBase ID: 141593
Molecular Formular: C9H7BrN2
Molecular Mass: 223.06928
Monoisotopic Mass: 221.97926023
SMILES and InChIs

SMILES:
c1cc(ccc1c1c[nH]cn1)Br
Canonical SMILES:
Brc1ccc(cc1)c1nc[nH]c1
InChI:
InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
InChIKey:
YLIOAWKNPLJMID-UHFFFAOYSA-N

Cite this record

CBID:141593 http://www.chembase.cn/molecule-141593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromophenyl)-1H-imidazole
IUPAC Traditional name
4-(4-bromophenyl)-1H-imidazole
Synonyms
5-(4-Bromophenyl)-3H-imidazole
4-(4-Bromophenyl)-1H-imidazole
4-(4-BroMophenyl)-1H-iMidazole
5-(4-溴苯基)-3H-咪唑
4-(4-溴苯基)-1H-咪唑
CAS Number
13569-96-5
MDL Number
MFCD03312935
PubChem SID
162235827
PubChem CID
818595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 818595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.700431  H Acceptors
H Donor LogD (pH = 5.5) 2.1812785 
LogD (pH = 7.4) 2.6434052  Log P 2.656604 
Molar Refractivity 51.3998 cm3 Polarizability 20.776466 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
139-143 °C expand Show data source
140-142°C expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
H301-H315-H335-H318 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H7BrN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 687057 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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