Home > Compound List > Compound details
MFCD04039132 molecular structure
click picture or here to close

4-(5-methylfuran-2-yl)benzonitrile

ChemBase ID: 91740
Molecular Formular: C12H9NO
Molecular Mass: 183.20596
Monoisotopic Mass: 183.06841391
SMILES and InChIs

SMILES:
o1c(ccc1C)c1ccc(cc1)C#N
Canonical SMILES:
N#Cc1ccc(cc1)c1ccc(o1)C
InChI:
InChI=1S/C12H9NO/c1-9-2-7-12(14-9)11-5-3-10(8-13)4-6-11/h2-7H,1H3
InChIKey:
WGLUWICPTGDSHJ-UHFFFAOYSA-N

Cite this record

CBID:91740 http://www.chembase.cn/molecule-91740.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-methylfuran-2-yl)benzonitrile
IUPAC Traditional name
4-(5-methylfuran-2-yl)benzonitrile
Synonyms
4-(5-Methyl-2-Furyl)benzonitrile
MDL Number
MFCD04039132
PubChem SID
162078439
PubChem CID
4548867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7558 external link Add to cart Please log in.
Data Source Data ID
PubChem 4548867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7363753  LogD (pH = 7.4) 2.7363753 
Log P 2.7363753  Molar Refractivity 54.4564 cm3
Polarizability 21.778986 Å3 Polar Surface Area 36.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle