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35512-29-9 molecular structure
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4-(4-chlorophenyl)-1H-imidazole

ChemBase ID: 2683
Molecular Formular: C9H7ClN2
Molecular Mass: 178.61828
Monoisotopic Mass: 178.02977591
SMILES and InChIs

SMILES:
Clc1ccc(cc1)c1c[nH]cn1
Canonical SMILES:
Clc1ccc(cc1)c1nc[nH]c1
InChI:
InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
InChIKey:
DVKIFCXVRCGAEE-UHFFFAOYSA-N

Cite this record

CBID:2683 http://www.chembase.cn/molecule-2683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chlorophenyl)-1H-imidazole
IUPAC Traditional name
4-(4-chlorophenyl)imidazole
@4-(4-chlorophenyl)imidazole
Synonyms
1-Chloro-4-(1H-imidazol-4-yl)benzene
4-(4-Chlorophenyl)-1H-imidazole
5-(4-Chlorophenyl)-3H-imidazole
4-(4-Chlorophenyl)-1H-imidazole
4-(4-Chlorophenyl)Imidazole
5-(4-氯苯基)-3H-咪唑
4-(4-氯苯基)-1H-咪唑
CAS Number
35512-29-9
MDL Number
MFCD00808668
PubChem SID
46505805
160966132
PubChem CID
448632

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 13.706668  H Acceptors
H Donor LogD (pH = 5.5) 2.0163364 
LogD (pH = 7.4) 2.4786844  Log P 2.4918962 
Molar Refractivity 48.5818 cm3 Polarizability 19.962488 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.48  LOG S -1.57 
Solubility (Water) 4.78e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136-142 °C expand Show data source
136-142°C expand Show data source
Storage Warning
Toxic/Irritant/Corrosive/Store under Argon expand Show data source
European Hazard Symbols
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
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
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 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
97% expand Show data source
Empirical Formula (Hill Notation)
C9H7ClN2 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB02974 external link
Drug information: experimental
Sigma Aldrich - 687049 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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