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861347-86-6 molecular structure
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3-chloro-5-iodophenol

ChemBase ID: 180345
Molecular Formular: C6H4ClIO
Molecular Mass: 254.45283
Monoisotopic Mass: 253.89954043
SMILES and InChIs

SMILES:
c1(cc(cc(c1)I)Cl)O
Canonical SMILES:
Oc1cc(Cl)cc(c1)I
InChI:
InChI=1S/C6H4ClIO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChIKey:
QBNIBNUEBBJVFN-UHFFFAOYSA-N

Cite this record

CBID:180345 http://www.chembase.cn/molecule-180345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-iodophenol
IUPAC Traditional name
3-chloro-5-iodophenol
Synonyms
3-Chloro-5-iodophenol
CAS Number
861347-86-6
PubChem SID
164236255
PubChem CID
53425564

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHB83142 external link Add to cart Please log in.
Data Source Data ID
PubChem 53425564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.161292  H Acceptors
H Donor LogD (pH = 5.5) 3.2017295 
LogD (pH = 7.4) 3.1337655  Log P 3.2026696 
Molar Refractivity 46.2062 cm3 Polarizability 18.147879 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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