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125733-43-9 molecular structure
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1-(3,4-dichlorophenyl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 813457
Molecular Formular: C8H3Cl2F3O
Molecular Mass: 243.0100296
Monoisotopic Mass: 241.95130474
SMILES and InChIs

SMILES:
C(C(=O)c1cc(c(cc1)Cl)Cl)(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)c1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C8H3Cl2F3O/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3H
InChIKey:
YWBUNUGOMAFWHQ-UHFFFAOYSA-N

Cite this record

CBID:813457 http://www.chembase.cn/molecule-813457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dichlorophenyl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(3,4-dichlorophenyl)-2,2,2-trifluoroethanone
Synonyms
3',4'-DICHLORO-2,2,2-TRIFLUOROACETOPHENONE
CAS Number
125733-43-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35037 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35037 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) 3.8713114  LogD (pH = 7.4) 3.8713114 
Log P 3.8713114  Molar Refractivity 47.0806 cm3
Polarizability 17.510729 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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