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104097-35-0 molecular structure
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2-(naphthalen-2-yloxy)acetonitrile

ChemBase ID: 255224
Molecular Formular: C12H9NO
Molecular Mass: 183.20596
Monoisotopic Mass: 183.06841391
SMILES and InChIs

SMILES:
N#CCOc1cc2c(cc1)cccc2
Canonical SMILES:
N#CCOc1ccc2c(c1)cccc2
InChI:
InChI=1S/C12H9NO/c13-7-8-14-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,8H2
InChIKey:
YVRXIVWRURPCRV-UHFFFAOYSA-N

Cite this record

CBID:255224 http://www.chembase.cn/molecule-255224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(naphthalen-2-yloxy)acetonitrile
IUPAC Traditional name
2-(naphthalen-2-yloxy)acetonitrile
Synonyms
(2-naphthyloxy)acetonitrile
CAS Number
104097-35-0
MDL Number
MFCD00245496
PubChem SID
164311134
PubChem CID
1567745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-31468 external link Add to cart Please log in.
Data Source Data ID
PubChem 1567745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3409834  LogD (pH = 7.4) 2.3409834 
Log P 2.3409834  Molar Refractivity 54.0353 cm3
Polarizability 22.084837 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.22 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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