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36556-33-9 molecular structure
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1,3,5-trichloro-2-fluorobenzene

ChemBase ID: 291986
Molecular Formular: C6H2Cl3F
Molecular Mass: 199.4374832
Monoisotopic Mass: 197.92061132
SMILES and InChIs

SMILES:
Fc1c(Cl)cc(Cl)cc1Cl
Canonical SMILES:
Clc1cc(Cl)c(c(c1)Cl)F
InChI:
InChI=1S/C6H2Cl3F/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
InChIKey:
NCPNJBWUNXRYGW-UHFFFAOYSA-N

Cite this record

CBID:291986 http://www.chembase.cn/molecule-291986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-trichloro-2-fluorobenzene
IUPAC Traditional name
1,3,5-trichloro-2-fluorobenzene
Synonyms
1,3,5-Trichloro-2-fluorobenzene
CAS Number
36556-33-9
MDL Number
MFCD00060654
PubChem SID
180677517
PubChem CID
142093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 142093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9280818  LogD (pH = 7.4) 3.9280818 
Log P 3.9280818  Molar Refractivity 40.6888 cm3
Polarizability 15.8919935 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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