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772-49-6 molecular structure
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1-chloro-3-(trifluoromethoxy)benzene

ChemBase ID: 11787
Molecular Formular: C7H4ClF3O
Molecular Mass: 196.5542696
Monoisotopic Mass: 195.99027709
SMILES and InChIs

SMILES:
c1cc(cc(c1)Cl)OC(F)(F)F
Canonical SMILES:
Clc1cccc(c1)OC(F)(F)F
InChI:
InChI=1S/C7H4ClF3O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
InChIKey:
OLDJEKBXICPMAS-UHFFFAOYSA-N

Cite this record

CBID:11787 http://www.chembase.cn/molecule-11787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-(trifluoromethoxy)benzene
IUPAC Traditional name
1-chloro-3-(trifluoromethoxy)benzene
Synonyms
3-(Trifluoromethoxy)chlorobenzene
3-(Trifluoromethoxy)chlorobenzene 97%
1-Chloro-3-(trifluoroMethoxy)benzene
CAS Number
772-49-6
MDL Number
MFCD00276971
PubChem SID
160975094
PubChem CID
2777270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.008402  LogD (pH = 7.4) 4.008402 
Log P 4.008402  Molar Refractivity 33.9331 cm3
Polarizability 14.287167 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
44-46°C/15mm expand Show data source
44-46/15mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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