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112777-69-2 molecular structure
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(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol

ChemBase ID: 97854
Molecular Formular: C10H11F3O
Molecular Mass: 204.1889496
Monoisotopic Mass: 204.07619963
SMILES and InChIs

SMILES:
FC(c1ccc(cc1)[C@H](O)CC)(F)F
Canonical SMILES:
CC[C@H](c1ccc(cc1)C(F)(F)F)O
InChI:
InChI=1S/C10H11F3O/c1-2-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6,9,14H,2H2,1H3/t9-/m1/s1
InChIKey:
DSPWVWRWAPFFNC-SECBINFHSA-N

Cite this record

CBID:97854 http://www.chembase.cn/molecule-97854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
IUPAC Traditional name
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
Synonyms
4-[(1R)-(+)-1-Hydroxyprop-1-yl]benzotrifluoride
(R)-(+)-alpha-Ethyl-4-(trifluoromethyl)benzyl alcohol
(1R)-(+)-1-[4-(Trifluoromethyl)phenyl]propan-1-ol 97%
CAS Number
112777-69-2
PubChem SID
162084381
PubChem CID
10192650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC49231 external link Add to cart Please log in.
Data Source Data ID
PubChem 10192650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.458197  H Acceptors
H Donor LogD (pH = 5.5) 3.022842 
LogD (pH = 7.4) 3.022842  Log P 3.022842 
Molar Refractivity 47.7904 cm3 Polarizability 17.582767 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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