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112809-54-8 molecular structure
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4-(1H-imidazol-1-ylmethyl)benzonitrile

ChemBase ID: 92946
Molecular Formular: C11H9N3
Molecular Mass: 183.20926
Monoisotopic Mass: 183.0796473
SMILES and InChIs

SMILES:
n1cn(cc1)Cc1ccc(cc1)C#N
Canonical SMILES:
N#Cc1ccc(cc1)Cn1cncc1
InChI:
InChI=1S/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2
InChIKey:
LUSFCTSUDCCYLQ-UHFFFAOYSA-N

Cite this record

CBID:92946 http://www.chembase.cn/molecule-92946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-imidazol-1-ylmethyl)benzonitrile
IUPAC Traditional name
4-(imidazol-1-ylmethyl)benzonitrile
Synonyms
4-(1H-imidazol-1-ylmethyl)benzonitrile
4-(1{H}-imidazol-1-ylmethyl)benzonitrile
4-(1H-Imidazol-1-ylmethyl)benzonitrile 97%
CAS Number
112809-54-8
MDL Number
MFCD08060525
PubChem SID
162079644
PubChem CID
1236449

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1308577  LogD (pH = 7.4) 1.5954568 
Log P 1.6590211  Molar Refractivity 54.2437 cm3
Polarizability 20.326866 Å3 Polar Surface Area 41.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
102.5-103.5°C expand Show data source
Partition Coefficient
1.48 expand Show data source
Hydrophobicity(logP)
1.188 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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