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36556-42-0 molecular structure
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1-chloro-2,3,4-trifluorobenzene

ChemBase ID: 100028
Molecular Formular: C6H2ClF3
Molecular Mass: 166.5282896
Monoisotopic Mass: 165.9797124
SMILES and InChIs

SMILES:
Clc1c(c(c(cc1)F)F)F
Canonical SMILES:
Fc1ccc(c(c1F)F)Cl
InChI:
InChI=1S/C6H2ClF3/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
InChIKey:
QEIDAZALPGAFIS-UHFFFAOYSA-N

Cite this record

CBID:100028 http://www.chembase.cn/molecule-100028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2,3,4-trifluorobenzene
IUPAC Traditional name
1-chloro-2,3,4-trifluorobenzene
Synonyms
1-Chloro-2,3,4-trifluorobenzene 97%
2,3,4-Trifluorochlorobenzene
1-Chloro-2,3,4-trifluorobenzene
1-Chloro-2,3,4-trifluorobenzene
1-氯-2,3,4-三氟苯
CAS Number
36556-42-0
MDL Number
MFCD00042222
PubChem SID
162086435
PubChem CID
142097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 142097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0053964  LogD (pH = 7.4) 3.0053964 
Log P 3.0053964  Molar Refractivity 31.512 cm3
Polarizability 11.653508 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.40 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
99+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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