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168971-54-8 molecular structure
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2-(phenoxymethyl)benzonitrile

ChemBase ID: 92190
Molecular Formular: C14H11NO
Molecular Mass: 209.24324
Monoisotopic Mass: 209.08406398
SMILES and InChIs

SMILES:
N#Cc1ccccc1COc1ccccc1
Canonical SMILES:
N#Cc1ccccc1COc1ccccc1
InChI:
InChI=1S/C14H11NO/c15-10-12-6-4-5-7-13(12)11-16-14-8-2-1-3-9-14/h1-9H,11H2
InChIKey:
RFZUYPHTPWGIJU-UHFFFAOYSA-N

Cite this record

CBID:92190 http://www.chembase.cn/molecule-92190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(phenoxymethyl)benzonitrile
IUPAC Traditional name
2-(phenoxymethyl)benzonitrile
Synonyms
2-(phenoxymethyl)benzonitrile
2-(Phenoxymethyl)benzonitrile 97%
CAS Number
168971-54-8
MDL Number
MFCD08070461
PubChem SID
162078888
PubChem CID
6463091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6463091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.396144  LogD (pH = 7.4) 3.396144 
Log P 3.396144  Molar Refractivity 62.8554 cm3
Polarizability 24.289267 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)
Melting Point
62-64°C expand Show data source
Hydrophobicity(logP)
3.402 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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