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60758-84-1 molecular structure
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4-propoxybenzonitrile

ChemBase ID: 79449
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
N#Cc1ccc(cc1)OCCC
Canonical SMILES:
CCCOc1ccc(cc1)C#N
InChI:
InChI=1S/C10H11NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6H,2,7H2,1H3
InChIKey:
VYOPNUZYNSNYRA-UHFFFAOYSA-N

Cite this record

CBID:79449 http://www.chembase.cn/molecule-79449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-propoxybenzonitrile
IUPAC Traditional name
4-propoxybenzonitrile
Synonyms
4-Propoxybenzonitrile
CAS Number
60758-84-1
MDL Number
MFCD00173874
PubChem SID
162044212
PubChem CID
322939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 322939 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.551001  LogD (pH = 7.4) 2.551001 
Log P 2.551001  Molar Refractivity 47.5154 cm3
Polarizability 18.360327 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.877 expand Show data source
Storage Warning
Harmful expand Show data source
Purity
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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