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16478-18-5 molecular structure
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1,2,3,4,5-pentachloro-6-iodobenzene

ChemBase ID: 79402
Molecular Formular: C6Cl5I
Molecular Mass: 376.23367
Monoisotopic Mass: 373.7487364
SMILES and InChIs

SMILES:
Clc1c(c(c(c(c1Cl)Cl)I)Cl)Cl
Canonical SMILES:
Clc1c(Cl)c(Cl)c(c(c1Cl)I)Cl
InChI:
InChI=1S/C6Cl5I/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKey:
JUOZURBHPHLQGX-UHFFFAOYSA-N

Cite this record

CBID:79402 http://www.chembase.cn/molecule-79402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4,5-pentachloro-6-iodobenzene
IUPAC Traditional name
1,2,3,4,5-pentachloro-6-iodobenzene
Synonyms
1,2,3,4,5-pentachloro-6-iodobenzene
CAS Number
16478-18-5
MDL Number
MFCD00173667
PubChem SID
162044165
PubChem CID
140088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 140088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.922414  LogD (pH = 7.4) 5.922414 
Log P 5.922414  Molar Refractivity 63.4445 cm3
Polarizability 25.590939 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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