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112290-01-4 molecular structure
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1,5-dichloro-2-fluoro-4-(trifluoromethyl)benzene

ChemBase ID: 97925
Molecular Formular: C7H2Cl2F4
Molecular Mass: 232.9903928
Monoisotopic Mass: 231.9469683
SMILES and InChIs

SMILES:
FC(c1c(cc(c(c1)F)Cl)Cl)(F)F
Canonical SMILES:
Clc1cc(Cl)c(cc1C(F)(F)F)F
InChI:
InChI=1S/C7H2Cl2F4/c8-4-2-5(9)6(10)1-3(4)7(11,12)13/h1-2H
InChIKey:
DMBPTCKJFRNICI-UHFFFAOYSA-N

Cite this record

CBID:97925 http://www.chembase.cn/molecule-97925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dichloro-2-fluoro-4-(trifluoromethyl)benzene
IUPAC Traditional name
1,5-dichloro-2-fluoro-4-(trifluoromethyl)benzene
Synonyms
2,4-Dichloro-alpha,alpha,alpha,5-tetrafluorotoluene
1,5-Dichloro-2-fluoro-4-(trifluoromethyl)benzene
2,4-Dichloro-5-fluorobenzotrifluoride 95%
CAS Number
112290-01-4
PubChem SID
162084412
PubChem CID
13938035

DATA SOURCES

DATA SOURCES

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Apollo Scientific
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Data Source Data ID
PubChem 13938035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2018857  LogD (pH = 7.4) 4.2018857 
Log P 4.2018857  Molar Refractivity 41.8577 cm3
Polarizability 15.472938 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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