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872258-58-7 molecular structure
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3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol

ChemBase ID: 796249
Molecular Formular: C15H13F3O
Molecular Mass: 266.2583296
Monoisotopic Mass: 266.0918497
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)C)c1ccc(cc1)C(F)(F)F)C)O
Canonical SMILES:
FC(c1ccc(cc1)c1c(C)cc(cc1C)O)(F)F
InChI:
InChI=1S/C15H13F3O/c1-9-7-13(19)8-10(2)14(9)11-3-5-12(6-4-11)15(16,17)18/h3-8,19H,1-2H3
InChIKey:
UAHZCJDIUCCRHT-UHFFFAOYSA-N

Cite this record

CBID:796249 http://www.chembase.cn/molecule-796249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol
IUPAC Traditional name
3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol
Synonyms
2,6-dimethyl-4'-(trifluoromethyl)biphenyl-4-ol
CAS Number
872258-58-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2029 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2029 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.120009  H Acceptors
H Donor LogD (pH = 5.5) 5.2215867 
LogD (pH = 7.4) 5.220775  Log P 5.221597 
Molar Refractivity 69.2312 cm3 Polarizability 26.322403 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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