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495414-06-7 molecular structure
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4-bromo-2-(bromomethyl)-1-iodobenzene

ChemBase ID: 50686
Molecular Formular: C7H5Br2I
Molecular Mass: 375.82707
Monoisotopic Mass: 373.78027216
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Br)I)CBr
Canonical SMILES:
BrCc1cc(Br)ccc1I
InChI:
InChI=1S/C7H5Br2I/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
InChIKey:
AHETZDTVQBIWSL-UHFFFAOYSA-N

Cite this record

CBID:50686 http://www.chembase.cn/molecule-50686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-(bromomethyl)-1-iodobenzene
IUPAC Traditional name
4-bromo-2-(bromomethyl)-1-iodobenzene
Synonyms
4-Bromo-2-(bromomethyl)-1-iodobenzene
4-Bromo-2-(bromomethyl)-1-iodobenzene
5-Bromo-2-iodobenzyl bromide 95+%
CAS Number
495414-06-7
MDL Number
MFCD12025360
PubChem SID
162055449
PubChem CID
11003312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11003312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4436803  LogD (pH = 7.4) 4.4436803 
Log P 4.4436803  Molar Refractivity 59.8937 cm3
Polarizability 23.43011 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Corrosive/Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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