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10315-85-2 molecular structure
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1,1,1,3,3,3-hexafluoropropan-2-yl benzoate

ChemBase ID: 98603
Molecular Formular: C10H6F6O2
Molecular Mass: 272.1438592
Monoisotopic Mass: 272.02719875
SMILES and InChIs

SMILES:
O=C(c1ccccc1)OC(C(F)(F)F)C(F)(F)F
Canonical SMILES:
O=C(c1ccccc1)OC(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C10H6F6O2/c11-9(12,13)8(10(14,15)16)18-7(17)6-4-2-1-3-5-6/h1-5,8H
InChIKey:
NHVPGKSKRBHDGH-UHFFFAOYSA-N

Cite this record

CBID:98603 http://www.chembase.cn/molecule-98603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,3,3,3-hexafluoropropan-2-yl benzoate
IUPAC Traditional name
1,1,1,3,3,3-hexafluoropropan-2-yl benzoate
Synonyms
1,1,13,3,3-Hexafluoroisopropyl benzoate
2H-Perfluoroisopropyl benzoate 97%
CAS Number
10315-85-2
PubChem SID
162084999
PubChem CID
318226

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 318226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.017128  H Acceptors
H Donor LogD (pH = 5.5) 3.9466822 
LogD (pH = 7.4) 3.9466822  Log P 3.9466822 
Molar Refractivity 48.6537 cm3 Polarizability 17.732677 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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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