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76155-79-8 molecular structure
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(1R)-1-[4-(trifluoromethyl)phenyl]ethan-1-ol

ChemBase ID: 93291
Molecular Formular: C9H9F3O
Molecular Mass: 190.1623696
Monoisotopic Mass: 190.06054957
SMILES and InChIs

SMILES:
O[C@@H](c1ccc(cc1)C(F)(F)F)C
Canonical SMILES:
C[C@H](c1ccc(cc1)C(F)(F)F)O
InChI:
InChI=1S/C9H9F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-6,13H,1H3/t6-/m1/s1
InChIKey:
YMXIDIAEXNLCFT-ZCFIWIBFSA-N

Cite this record

CBID:93291 http://www.chembase.cn/molecule-93291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-[4-(trifluoromethyl)phenyl]ethan-1-ol
IUPAC Traditional name
(1R)-1-[4-(trifluoromethyl)phenyl]ethanol
Synonyms
(1R)-1-[4-(Trifluoromethyl)phenyl]ethan-1-ol
CAS Number
76155-79-8
MDL Number
MFCD03093007
PubChem SID
162079976
PubChem CID
2779042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.768513  H Acceptors
H Donor LogD (pH = 5.5) 2.5003195 
LogD (pH = 7.4) 2.5003195  Log P 2.5003195 
Molar Refractivity 43.2664 cm3 Polarizability 15.782151 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)
2.296 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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