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858841-53-9 molecular structure
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1-bromo-2-iodo-4-methylbenzene

ChemBase ID: 142370
Molecular Formular: C7H6BrI
Molecular Mass: 296.93101
Monoisotopic Mass: 295.86976019
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)I)Br
Canonical SMILES:
Cc1ccc(c(c1)I)Br
InChI:
InChI=1S/C7H6BrI/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKey:
FLOUOTRVXNQGKP-UHFFFAOYSA-N

Cite this record

CBID:142370 http://www.chembase.cn/molecule-142370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-iodo-4-methylbenzene
IUPAC Traditional name
1-bromo-2-iodo-4-methylbenzene
Synonyms
4-Bromo-3-iodotoluene
4-溴-3-碘甲苯
CAS Number
858841-53-9
MDL Number
MFCD07784420
PubChem SID
24884415
162236600
PubChem CID
16218088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
659312 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1843643  LogD (pH = 7.4) 4.1843643 
Log P 4.1843643  Molar Refractivity 52.0845 cm3
Polarizability 20.272661 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
2.084 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.646 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H413 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Linear Formula
BrC6H3(I)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 659312 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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