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60686-64-8 molecular structure
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1-(anthracen-9-yl)-2,2,2-trifluoroethan-1-ol

ChemBase ID: 8096
Molecular Formular: C16H11F3O
Molecular Mass: 276.2531496
Monoisotopic Mass: 276.07619963
SMILES and InChIs

SMILES:
c1(C(C(F)(F)F)O)c2c(cc3c1cccc3)cccc2
Canonical SMILES:
OC(C(F)(F)F)c1c2ccccc2cc2c1cccc2
InChI:
InChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H
InChIKey:
ICZHJFWIOPYQCA-UHFFFAOYSA-N

Cite this record

CBID:8096 http://www.chembase.cn/molecule-8096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(anthracen-9-yl)-2,2,2-trifluoroethan-1-ol
IUPAC Traditional name
pirkle's alcohol
Synonyms
2,2,2-Trifluoro-1-(9-anthryl)ethanol
Pirkle's alcohol
2-(9-Anthryl)-1,1,1-trifluoroethanol
2,2,2-Trifluoro-1-(9-anthryl)ethanol
CAS Number
60686-64-8
65487-67-4
MDL Number
MFCD00062967
PubChem SID
160971403
PubChem CID
103802
Wikipedia Title
Pirkle's_alcohol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.948515  H Acceptors
H Donor LogD (pH = 5.5) 4.1997113 
LogD (pH = 7.4) 4.19959  Log P 4.1997128 
Molar Refractivity 70.8946 cm3 Polarizability 28.685133 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
132-135°C expand Show data source
142°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

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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