Home > Compound List > Compound details
914636-91-2 molecular structure
click picture or here to close

1-bromo-2,4-difluoro-5-iodobenzene

ChemBase ID: 100517
Molecular Formular: C6H2BrF2I
Molecular Mass: 318.8853564
Monoisotopic Mass: 317.8352665
SMILES and InChIs

SMILES:
Brc1c(cc(c(c1)I)F)F
Canonical SMILES:
Fc1cc(F)c(cc1Br)I
InChI:
InChI=1S/C6H2BrF2I/c7-3-1-6(10)5(9)2-4(3)8/h1-2H
InChIKey:
OKFGWPYCEDYPAF-UHFFFAOYSA-N

Cite this record

CBID:100517 http://www.chembase.cn/molecule-100517.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2,4-difluoro-5-iodobenzene
IUPAC Traditional name
1-bromo-2,4-difluoro-5-iodobenzene
Synonyms
1-Bromo-2,4-difluoro-5-iodobenzene
5-Bromo-2,4-difluoroiodobenzene
CAS Number
914636-91-2
MDL Number
MFCD08458121
PubChem SID
162086672
PubChem CID
44717752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC9081 external link Add to cart Please log in.
Data Source Data ID
PubChem 44717752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9563468  LogD (pH = 7.4) 3.9563468 
Log P 3.9563468  Molar Refractivity 47.4761 cm3
Polarizability 18.509129 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle