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126534-32-5 molecular structure
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(1S)-1-(3-fluorophenyl)ethan-1-ol

ChemBase ID: 93308
Molecular Formular: C8H9FO
Molecular Mass: 140.1548632
Monoisotopic Mass: 140.06374313
SMILES and InChIs

SMILES:
Fc1cccc(c1)[C@@H](O)C
Canonical SMILES:
Fc1cccc(c1)[C@@H](O)C
InChI:
InChI=1S/C8H9FO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3/t6-/m0/s1
InChIKey:
YESOPGLEIJQAEF-LURJTMIESA-N

Cite this record

CBID:93308 http://www.chembase.cn/molecule-93308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(3-fluorophenyl)ethan-1-ol
IUPAC Traditional name
(1S)-1-(3-fluorophenyl)ethanol
Synonyms
(S)-1-(3-Fluorophenyl)ethanol
(1S)-1-(3-fluorophenyl)ethan-1-ol
CAS Number
126534-32-5
MDL Number
MFCD03092996
PubChem SID
162079993
PubChem CID
6993804

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6993804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.671869  H Acceptors
H Donor LogD (pH = 5.5) 1.765173 
LogD (pH = 7.4) 1.765173  Log P 1.765173 
Molar Refractivity 37.5091 cm3 Polarizability 14.28818 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.556 expand Show data source
Storage Warning
Irritant 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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