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64468-77-5 molecular structure
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4-(furan-2-yl)benzonitrile

ChemBase ID: 91624
Molecular Formular: C11H7NO
Molecular Mass: 169.17938
Monoisotopic Mass: 169.05276385
SMILES and InChIs

SMILES:
o1cccc1c1ccc(cc1)C#N
Canonical SMILES:
N#Cc1ccc(cc1)c1ccco1
InChI:
InChI=1S/C11H7NO/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H
InChIKey:
ZCUXWFVAKYORDX-UHFFFAOYSA-N

Cite this record

CBID:91624 http://www.chembase.cn/molecule-91624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(furan-2-yl)benzonitrile
IUPAC Traditional name
4-(furan-2-yl)benzonitrile
Synonyms
4-(2-Furyl)benzonitrile
CAS Number
64468-77-5
MDL Number
MFCD04039076
PubChem SID
162078323
PubChem CID
3419540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3419540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.536814  LogD (pH = 7.4) 2.536814 
Log P 2.536814  Molar Refractivity 49.3067 cm3
Polarizability 20.013975 Å3 Polar Surface Area 36.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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