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162104909 molecular structure
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1-(2-fluoro-4-methoxyphenyl)ethan-1-ol

ChemBase ID: 93084
Molecular Formular: C9H11FO2
Molecular Mass: 170.1808432
Monoisotopic Mass: 170.07430781
SMILES and InChIs

SMILES:
O(c1cc(c(cc1)C(C)O)F)C
Canonical SMILES:
COc1ccc(c(c1)F)C(O)C
InChI:
InChI=1S/C9H11FO2/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-6,11H,1-2H3
InChIKey:
SPUCRPMJCHQPRC-UHFFFAOYSA-N

Cite this record

CBID:93084 http://www.chembase.cn/molecule-93084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-fluoro-4-methoxyphenyl)ethan-1-ol
IUPAC Traditional name
1-(2-fluoro-4-methoxyphenyl)ethanol
Synonyms
1-(2-Fluoro-4-methoxyphenyl)ethan-1-ol
2-Fluoro-4-methoxy-alpha-methylbenzyl alcohol
PubChem SID
162104909
PubChem CID
43753522

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC01648 external link Add to cart Please log in.
Data Source Data ID
PubChem 43753522 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.424709  H Acceptors
H Donor LogD (pH = 5.5) 1.6075017 
LogD (pH = 7.4) 1.6075017  Log P 1.6075017 
Molar Refractivity 43.9723 cm3 Polarizability 16.83228 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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