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149105-10-2 molecular structure
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1-[4-methoxy-3-(trifluoromethyl)phenyl]ethan-1-one

ChemBase ID: 94955
Molecular Formular: C10H9F3O2
Molecular Mass: 218.1724696
Monoisotopic Mass: 218.05546419
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)OC)C(F)(F)F)C
Canonical SMILES:
COc1ccc(cc1C(F)(F)F)C(=O)C
InChI:
InChI=1S/C10H9F3O2/c1-6(14)7-3-4-9(15-2)8(5-7)10(11,12)13/h3-5H,1-2H3
InChIKey:
ABUSWLOUSQWWLA-UHFFFAOYSA-N

Cite this record

CBID:94955 http://www.chembase.cn/molecule-94955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-methoxy-3-(trifluoromethyl)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone
Synonyms
1-[4-Methoxy-3-(trifluoromethyl)phenyl]ethan-1-one
5-Acetyl-2-methoxybenzotrifluoride
4-Acetyl-2-(trifluoromethyl)anisole
4'-Methoxy-3'-(trifluoromethyl)acetophenone
CAS Number
149105-10-2
MDL Number
MFCD01091010
PubChem SID
162081607
PubChem CID
2775290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2775290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.152586  H Acceptors
H Donor LogD (pH = 5.5) 2.2510705 
LogD (pH = 7.4) 2.2510705  Log P 2.2510705 
Molar Refractivity 48.8977 cm3 Polarizability 17.808764 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
56-58°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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