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40313-66-4 molecular structure
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[5-(2-chlorophenyl)furan-2-yl]methanol

ChemBase ID: 43163
Molecular Formular: C11H9ClO2
Molecular Mass: 208.64096
Monoisotopic Mass: 208.02910721
SMILES and InChIs

SMILES:
c1(oc(cc1)CO)c1c(Cl)cccc1
Canonical SMILES:
OCc1ccc(o1)c1ccccc1Cl
InChI:
InChI=1S/C11H9ClO2/c12-10-4-2-1-3-9(10)11-6-5-8(7-13)14-11/h1-6,13H,7H2
InChIKey:
MLOIDTAKKFVGGW-UHFFFAOYSA-N

Cite this record

CBID:43163 http://www.chembase.cn/molecule-43163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(2-chlorophenyl)furan-2-yl]methanol
IUPAC Traditional name
[5-(2-chlorophenyl)furan-2-yl]methanol
Synonyms
[5-(2-Chlorophenyl)-2-furyl]methanol
2-(2-Chlorophenyl)-5-(hydroxymethyl)furan
[5-(2-Chlorophenyl)-2-furyl]methanol
CAS Number
40313-66-4
MDL Number
MFCD02628435
PubChem SID
162047926
PubChem CID
4796268

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4796268 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.755862  H Acceptors
H Donor LogD (pH = 5.5) 2.437414 
LogD (pH = 7.4) 2.4374137  Log P 2.437414 
Molar Refractivity 55.0833 cm3 Polarizability 22.474129 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)
Melting Point
53 - 55 °C expand Show data source
53-55°C 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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