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1342520-64-2 molecular structure
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1-(1-benzofuran-2-yl)butan-1-ol

ChemBase ID: 170156
Molecular Formular: C12H14O2
Molecular Mass: 190.23836
Monoisotopic Mass: 190.09937969
SMILES and InChIs

SMILES:
c1cccc2c1cc(o2)C(CCC)O
Canonical SMILES:
CCCC(c1cc2c(o1)cccc2)O
InChI:
InChI=1S/C12H14O2/c1-2-5-10(13)12-8-9-6-3-4-7-11(9)14-12/h3-4,6-8,10,13H,2,5H2,1H3
InChIKey:
NTQFSQTYZAKMAM-UHFFFAOYSA-N

Cite this record

CBID:170156 http://www.chembase.cn/molecule-170156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-benzofuran-2-yl)butan-1-ol
IUPAC Traditional name
1-(1-benzofuran-2-yl)butan-1-ol
Synonyms
α-Propyl-2-benzofuranmethanol
2-(1-Hydroxybutyl)benzofuran
CAS Number
1342520-64-2
PubChem SID
164226066
PubChem CID
57201606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H824920 external link Add to cart
PubChem 57201606 external link
Data Source Data ID Price
TRC
H824920 external link Add to cart Please log in.
Data Source Data ID
PubChem 57201606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.373035  H Acceptors
H Donor LogD (pH = 5.5) 2.6686866 
LogD (pH = 7.4) 2.6686862  Log P 2.6686866 
Molar Refractivity 55.1363 cm3 Polarizability 22.712126 Å3
Polar Surface Area 33.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H824920 external link
Intermediate in the preparation of 1-Methoxy Amiodarone, an Amiodarone (A632950) impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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