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378-34-7 molecular structure
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(heptafluoropropan-2-yl)benzene

ChemBase ID: 95460
Molecular Formular: C9H5F7
Molecular Mass: 246.1248224
Monoisotopic Mass: 246.0279477
SMILES and InChIs

SMILES:
FC(C(c1ccccc1)(C(F)(F)F)F)(F)F
Canonical SMILES:
FC(C(F)(F)F)(C(F)(F)F)c1ccccc1
InChI:
InChI=1S/C9H5F7/c10-7(8(11,12)13,9(14,15)16)6-4-2-1-3-5-6/h1-5H
InChIKey:
CHPJUEBSVFTIRX-UHFFFAOYSA-N

Cite this record

CBID:95460 http://www.chembase.cn/molecule-95460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(heptafluoropropan-2-yl)benzene
IUPAC Traditional name
(heptafluoropropan-2-yl)benzene
Synonyms
Heptafluoroisopropylbenzene 98%
CAS Number
378-34-7
MDL Number
MFCD02093306
PubChem SID
162082109
PubChem CID
581593

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 581593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.990716  LogD (pH = 7.4) 3.990716 
Log P 3.990716  Molar Refractivity 41.6418 cm3
Polarizability 14.966581 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
-10°C expand Show data source
Boiling Point
127-128°C expand Show data source
Density
1.488 expand Show data source
Refractive Index
1.411 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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