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300374-83-8 molecular structure
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1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 260754
Molecular Formular: C10H9F3O3
Molecular Mass: 234.1718696
Monoisotopic Mass: 234.05037881
SMILES and InChIs

SMILES:
C(C(=O)c1cc(c(cc1)OC)OC)(F)(F)F
Canonical SMILES:
COc1cc(ccc1OC)C(=O)C(F)(F)F
InChI:
InChI=1S/C10H9F3O3/c1-15-7-4-3-6(5-8(7)16-2)9(14)10(11,12)13/h3-5H,1-2H3
InChIKey:
YFISYXOGMSGFRE-UHFFFAOYSA-N

Cite this record

CBID:260754 http://www.chembase.cn/molecule-260754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
Synonyms
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethan-1-one
3',4'-DIMETHOXY-2,2,2-TRIFLUOROACETOPHENONE
CAS Number
300374-83-8
MDL Number
MFCD01319991
PubChem SID
164316664
PubChem CID
2758493

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2758493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3478794  LogD (pH = 7.4) 2.3478794 
Log P 2.3478794  Molar Refractivity 50.3974 cm3
Polarizability 18.594975 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
77 - 79°C expand Show data source
Hydrophobicity(logP)
2.038 expand Show data source
Purity
95% expand Show data source
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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