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104315-86-8 molecular structure
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(4,4,4-trifluorobutyl)benzene

ChemBase ID: 97310
Molecular Formular: C10H11F3
Molecular Mass: 188.1895496
Monoisotopic Mass: 188.08128501
SMILES and InChIs

SMILES:
FC(CCCc1ccccc1)(F)F
Canonical SMILES:
FC(CCCc1ccccc1)(F)F
InChI:
InChI=1S/C10H11F3/c11-10(12,13)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey:
UCWCZSLUBQJLEY-UHFFFAOYSA-N

Cite this record

CBID:97310 http://www.chembase.cn/molecule-97310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4,4,4-trifluorobutyl)benzene
IUPAC Traditional name
(4,4,4-trifluorobutyl)benzene
Synonyms
(4,4,4-Trifluorobut-1-yl)benzene 97%
CAS Number
104315-86-8
MDL Number
MFCD01318177
PubChem SID
162083920
PubChem CID
2777080

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 2777080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.010535  LogD (pH = 7.4) 4.010535 
Log P 4.010535  Molar Refractivity 45.6855 cm3
Polarizability 16.829823 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
78-79°C/19mm 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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