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95998-70-2 molecular structure
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1-chloro-2-[(4-chlorophenyl)difluoromethyl]-4-(trifluoromethyl)benzene

ChemBase ID: 164143
Molecular Formular: C14H7Cl2F5
Molecular Mass: 341.103396
Monoisotopic Mass: 339.98449668
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(c1ccc(cc1)Cl)(F)F)Cl)C(F)(F)F
Canonical SMILES:
Clc1ccc(cc1)C(c1cc(ccc1Cl)C(F)(F)F)(F)F
InChI:
InChI=1S/C14H7Cl2F5/c15-10-4-1-8(2-5-10)13(17,18)11-7-9(14(19,20)21)3-6-12(11)16/h1-7H
InChIKey:
XIMWGQUQAJALKP-UHFFFAOYSA-N

Cite this record

CBID:164143 http://www.chembase.cn/molecule-164143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-[(4-chlorophenyl)difluoromethyl]-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-chloro-2-[(4-chlorophenyl)difluoromethyl]-4-(trifluoromethyl)benzene
Synonyms
1-Chloro-2-[(4-chlorophenyl)difluoromethyl]-4-(trifluoromethyl)benzene
CAS Number
95998-70-2
PubChem SID
162258278
PubChem CID
15607024

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C365050 external link Add to cart
PubChem 15607024 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 15607024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.4070516  LogD (pH = 7.4) 6.4070516 
Log P 6.4070516  Molar Refractivity 71.4455 cm3
Polarizability 26.35 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C365050 external link
A new florinated biphenyls compound.

REFERENCES

REFERENCES

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  • • Inoue, M., et al.: Biochemistry, 39, 7764 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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