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132407-66-0 molecular structure
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[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methanol

ChemBase ID: 112994
Molecular Formular: C11H10FNO
Molecular Mass: 191.2016032
Monoisotopic Mass: 191.07464217
SMILES and InChIs

SMILES:
n1(c2c(F)cccc2)c(ccc1)CO
Canonical SMILES:
OCc1cccn1c1ccccc1F
InChI:
InChI=1S/C11H10FNO/c12-10-5-1-2-6-11(10)13-7-3-4-9(13)8-14/h1-7,14H,8H2
InChIKey:
SPJRIBCINFXUBI-UHFFFAOYSA-N

Cite this record

CBID:112994 http://www.chembase.cn/molecule-112994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methanol
IUPAC Traditional name
[1-(2-fluorophenyl)pyrrol-2-yl]methanol
Synonyms
[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methanol
CAS Number
132407-66-0
PubChem SID
162098361
PubChem CID
15449124

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Key Organics
KG-0701 external link Add to cart Please log in.
Data Source Data ID
PubChem 15449124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.700308  H Acceptors
H Donor LogD (pH = 5.5) 1.6302 
LogD (pH = 7.4) 1.6302  Log P 1.6302 
Molar Refractivity 62.7202 cm3 Polarizability 20.41813 Å3
Polar Surface Area 25.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
37 - 40 °C expand Show data source
Purity
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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