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27165-64-6 molecular structure
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2-[2-(cyanomethoxy)phenoxy]acetonitrile

ChemBase ID: 176544
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

SMILES:
c1ccc(c(c1)OCC#N)OCC#N
Canonical SMILES:
N#CCOc1ccccc1OCC#N
InChI:
InChI=1S/C10H8N2O2/c11-5-7-13-9-3-1-2-4-10(9)14-8-6-12/h1-4H,7-8H2
InChIKey:
RELKMBLYTGHWBH-UHFFFAOYSA-N

Cite this record

CBID:176544 http://www.chembase.cn/molecule-176544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(cyanomethoxy)phenoxy]acetonitrile
IUPAC Traditional name
2-[2-(cyanomethoxy)phenoxy]acetonitrile
Synonyms
2,2'-[1,2-Phenylenebis(oxy)]bisacetonitrile
1,2-Dihydroxybenzene bis(cyanomethyl Ether)
1,2-Phenylenedioxydiacetonitrile
(O-Phenylenedioxy)diacetonitrile
CAS Number
27165-64-6
PubChem SID
164232454
PubChem CID
11412814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P319870 external link Add to cart
PubChem 11412814 external link
Data Source Data ID Price
TRC
P319870 external link Add to cart Please log in.
Data Source Data ID
PubChem 11412814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7297676  LogD (pH = 7.4) 0.7297676 
Log P 0.7297676  Molar Refractivity 49.1122 cm3
Polarizability 18.757492 Å3 Polar Surface Area 66.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P319870 external link
Used in the preparation of β-adrenergic stimulants.

REFERENCES

REFERENCES

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  • • Rooney, C. S. et al.: Can. J. Chem. 53, 2279 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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