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81577-09-5 molecular structure
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1-chloro-3-(2,2,2-trifluoroethyl)benzene

ChemBase ID: 97905
Molecular Formular: C8H6ClF3
Molecular Mass: 194.5814496
Monoisotopic Mass: 194.01101253
SMILES and InChIs

SMILES:
Clc1cc(ccc1)CC(F)(F)F
Canonical SMILES:
Clc1cccc(c1)CC(F)(F)F
InChI:
InChI=1S/C8H6ClF3/c9-7-3-1-2-6(4-7)5-8(10,11)12/h1-4H,5H2
InChIKey:
NUCKCUUXOKSESF-UHFFFAOYSA-N

Cite this record

CBID:97905 http://www.chembase.cn/molecule-97905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-(2,2,2-trifluoroethyl)benzene
IUPAC Traditional name
1-chloro-3-(2,2,2-trifluoroethyl)benzene
Synonyms
2-(3-Chlorophenyl)-1,1,1-trifluoroethane
1-Chloro-3-(2,2,2-trifluoroethyl)benzene
CAS Number
81577-09-5
PubChem SID
162084406
PubChem CID
22134639

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC49556 external link Add to cart Please log in.
Data Source Data ID
PubChem 22134639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7254422  LogD (pH = 7.4) 3.7254422 
Log P 3.7254422  Molar Refractivity 41.2883 cm3
Polarizability 15.204197 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
92-93.5°C/25mm expand Show data source
Refractive Index
1.4606 expand Show data source
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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