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55038-01-2 molecular structure
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1-benzofuran-2-ylmethanol

ChemBase ID: 80536
Molecular Formular: C9H8O2
Molecular Mass: 148.15862
Monoisotopic Mass: 148.0524295
SMILES and InChIs

SMILES:
o1c(cc2ccccc12)CO
Canonical SMILES:
OCc1cc2c(o1)cccc2
InChI:
InChI=1S/C9H8O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,10H,6H2
InChIKey:
HSOMHPHYGAQRTF-UHFFFAOYSA-N

Cite this record

CBID:80536 http://www.chembase.cn/molecule-80536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzofuran-2-ylmethanol
IUPAC Traditional name
1-benzofuran-2-ylmethanol
Synonyms
2-(Hydroxymethyl)-1-benzofuran
(1-Benzofuran-2-yl)methanol
2-(Hydroxymethyl)benzo[b]furan
1-Benzofuran-2-ylmethanol
CAS Number
55038-01-2
MDL Number
MFCD00673995
PubChem SID
162067656
PubChem CID
2776263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.678614  H Acceptors
H Donor LogD (pH = 5.5) 1.2850206 
LogD (pH = 7.4) 1.2850204  Log P 1.2850206 
Molar Refractivity 41.5925 cm3 Polarizability 17.173645 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)
Boiling Point
93-95°C/150mm expand Show data source
Partition Coefficient
1.349 expand Show data source
Hydrophobicity(logP)
1.664 expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon/Keep Cold expand Show data source
Purity
95% expand Show data source
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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