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59155-84-9 molecular structure
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methyl 2-(prop-2-yn-1-yloxy)benzoate

ChemBase ID: 39802
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

SMILES:
c1(C(=O)OC)c(OCC#C)cccc1
Canonical SMILES:
C#CCOc1ccccc1C(=O)OC
InChI:
InChI=1S/C11H10O3/c1-3-8-14-10-7-5-4-6-9(10)11(12)13-2/h1,4-7H,8H2,2H3
InChIKey:
WYKFWIYGJGNLRD-UHFFFAOYSA-N

Cite this record

CBID:39802 http://www.chembase.cn/molecule-39802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(prop-2-yn-1-yloxy)benzoate
IUPAC Traditional name
methyl 2-(prop-2-yn-1-yloxy)benzoate
Synonyms
Methyl 2-(2-propynyloxy)benzenecarboxylate
Methyl 2-(prop-2-yn-1-yloxy)benzoate
CAS Number
59155-84-9
MDL Number
MFCD06797370
PubChem SID
161003109
PubChem CID
2763317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0471346  LogD (pH = 7.4) 2.0471346 
Log P 2.0471346  Molar Refractivity 52.1267 cm3
Polarizability 19.857439 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
100 °C @ 0.3 mBar expand Show data source
100°C/0.3mm expand Show data source
Storage Warning
IRRITANT expand Show data source
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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