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180311-39-1 molecular structure
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2,2,2-trifluoro-1-(2-methoxy-5-methylphenyl)ethan-1-one

ChemBase ID: 813098
Molecular Formular: C10H9F3O2
Molecular Mass: 218.1724696
Monoisotopic Mass: 218.05546419
SMILES and InChIs

SMILES:
C(C(=O)c1c(ccc(c1)C)OC)(F)(F)F
Canonical SMILES:
COc1ccc(cc1C(=O)C(F)(F)F)C
InChI:
InChI=1S/C10H9F3O2/c1-6-3-4-8(15-2)7(5-6)9(14)10(11,12)13/h3-5H,1-2H3
InChIKey:
ZZQJGWYNTSMOMY-UHFFFAOYSA-N

Cite this record

CBID:813098 http://www.chembase.cn/molecule-813098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(2-methoxy-5-methylphenyl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(2-methoxy-5-methylphenyl)ethanone
Synonyms
2'-METHOXY-5'-METHYL-2,2,2-TRIFLUOROACETOPHENONE
CAS Number
180311-39-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34024 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34024 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.0189722 
LogD (pH = 7.4) 3.0189722  Log P 3.0189722 
Molar Refractivity 48.9754 cm3 Polarizability 17.753302 Å3

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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