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127852-28-2 molecular structure
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(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol

ChemBase ID: 93284
Molecular Formular: C10H8F6O
Molecular Mass: 258.1603392
Monoisotopic Mass: 258.0479342
SMILES and InChIs

SMILES:
FC(c1cc(cc(c1)[C@@H](C)O)C(F)(F)F)(F)F
Canonical SMILES:
C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
InChI:
InChI=1S/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/m1/s1
InChIKey:
MMSCIQKQJVBPIR-RXMQYKEDSA-N

Cite this record

CBID:93284 http://www.chembase.cn/molecule-93284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol
IUPAC Traditional name
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol
Synonyms
(1R)-(+)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol
(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol
(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol
(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol
(R)-1-[3,5-双(三氟甲基)苯基]乙醇
CAS Number
127852-28-2
MDL Number
MFCD03093010
PubChem SID
24872979
162079969
PubChem CID
2779031

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 3.378168  LogD (pH = 7.4) 3.378168 
Log P 3.378168  Molar Refractivity 49.2401 cm3
Polarizability 17.407524 Å3 Polar Surface Area 20.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.624308  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-58 °C expand Show data source
53-58°C expand Show data source
53-58°C expand Show data source
Optical Rotation
[α]/D +27±1°, c = 1 in acetonitrile expand Show data source
+27 (c=1 in acetonitrile) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-52/53 expand Show data source
Safety Statements
36-60-61 expand Show data source
61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H402-H412 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P273-P264-P301+P310-P321-P405-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
Optical Purity
enantiomeric ratio: 97:3 (GC) expand Show data source
Empirical Formula (Hill Notation)
C10H8F6O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 49554 external link
Packaging
5, 25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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