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59167-65-6 molecular structure
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2-[2-(hydroxymethyl)phenoxy]benzonitrile

ChemBase ID: 39841
Molecular Formular: C14H11NO2
Molecular Mass: 225.24264
Monoisotopic Mass: 225.0789786
SMILES and InChIs

SMILES:
O(c1c(cccc1)C#N)c1c(CO)cccc1
Canonical SMILES:
OCc1ccccc1Oc1ccccc1C#N
InChI:
InChI=1S/C14H11NO2/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16/h1-8,16H,10H2
InChIKey:
UTBJBTJQWREABX-UHFFFAOYSA-N

Cite this record

CBID:39841 http://www.chembase.cn/molecule-39841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(hydroxymethyl)phenoxy]benzonitrile
IUPAC Traditional name
2-[2-(hydroxymethyl)phenoxy]benzonitrile
Synonyms
2-[2-(Hydroxymethyl)phenoxy]benzenecarbonitrile
CAS Number
59167-65-6
MDL Number
MFCD03844844
PubChem SID
161003148
PubChem CID
2763338

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763338 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.664216  H Acceptors
H Donor LogD (pH = 5.5) 2.5622795 
LogD (pH = 7.4) 2.5622795  Log P 2.5622795 
Molar Refractivity 64.8363 cm3 Polarizability 24.94324 Å3
Polar Surface Area 53.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
54 - 57 °C expand Show data source
54-57°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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