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75833-26-0 molecular structure
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1-(3,4-dimethylphenyl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 813454
Molecular Formular: C10H9F3O
Molecular Mass: 202.1730696
Monoisotopic Mass: 202.06054957
SMILES and InChIs

SMILES:
C(C(=O)c1cc(c(cc1)C)C)(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)c1ccc(c(c1)C)C
InChI:
InChI=1S/C10H9F3O/c1-6-3-4-8(5-7(6)2)9(14)10(11,12)13/h3-5H,1-2H3
InChIKey:
AJVJGZSCQYMMDI-UHFFFAOYSA-N

Cite this record

CBID:813454 http://www.chembase.cn/molecule-813454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dimethylphenyl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(3,4-dimethylphenyl)-2,2,2-trifluoroethanone
Synonyms
3',4'-DIMETHYL-2,2,2-TRIFLUOROACETOPHENONE
CAS Number
75833-26-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35031 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35031 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6900647  LogD (pH = 7.4) 3.6900647 
Log P 3.6900647  Molar Refractivity 47.5534 cm3
Polarizability 16.915165 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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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