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1095-77-8 molecular structure
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1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene

ChemBase ID: 11822
Molecular Formular: C17H14F6
Molecular Mass: 332.2834792
Monoisotopic Mass: 332.09996977
SMILES and InChIs

SMILES:
c1cc(ccc1C(c1ccc(cc1)C)(C(F)(F)F)C(F)(F)F)C
Canonical SMILES:
FC(C(C(F)(F)F)(c1ccc(cc1)C)c1ccc(cc1)C)(F)F
InChI:
InChI=1S/C17H14F6/c1-11-3-7-13(8-4-11)15(16(18,19)20,17(21,22)23)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey:
OWEIAGSMFHSSES-UHFFFAOYSA-N

Cite this record

CBID:11822 http://www.chembase.cn/molecule-11822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene
IUPAC Traditional name
1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene
Synonyms
2,2-Bis(4-methylphenyl)hexafluoropropane
2,2-Bis(4-methylphenyl)hexafluoropropane 98%
2,2-Di(p-tolyl)-1,1,1,3,3,3-trifluoropropane
Hexafluoro-2,2-bis(4-methylphenyl)propane
1,1,1,3,3,3-Hexafluoro-2,2-bis(4-methylphenyl)propane
2,2-二(对甲苯基)-1,1,1,3,3,3-三氟丙烷
六氟-2,2-双(4-甲基苯基)丙烷
1,1,1,3,3,3-六氟-2,2-双(4-甲基苯基)丙烷
CAS Number
1095-77-8
MDL Number
MFCD00042597
PubChem SID
160975129
PubChem CID
621931

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 621931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.407803  LogD (pH = 7.4) 6.407803 
Log P 6.407803  Molar Refractivity 87.2607 cm3
Polarizability 27.45441 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-83°C expand Show data source
Boiling Point
117°C/2mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C17H14F6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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