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116632-39-4 molecular structure
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4-bromo-1-iodo-2-methylbenzene

ChemBase ID: 6941
Molecular Formular: C7H6BrI
Molecular Mass: 296.93101
Monoisotopic Mass: 295.86976019
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C)I)Br
Canonical SMILES:
Brc1ccc(c(c1)C)I
InChI:
InChI=1S/C7H6BrI/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey:
GHTUADBHTFHMNI-UHFFFAOYSA-N

Cite this record

CBID:6941 http://www.chembase.cn/molecule-6941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-iodo-2-methylbenzene
IUPAC Traditional name
4-bromo-1-iodo-2-methylbenzene
Synonyms
5-Bromo-2-iodotoluene
5-Bromo-2-iodotoluene
5-溴-2-碘甲苯
CAS Number
116632-39-4
EC Number
000-000-0
MDL Number
MFCD00060664
Beilstein Number
2325157
PubChem SID
160970248
24877624
PubChem CID
2724601

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 20.26762 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)
Boiling Point
140°C/22mm expand Show data source
140°C/25mm expand Show data source
262-265°C expand Show data source
263 °C(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
2.08 expand Show data source
2.08 g/mL at 25 °C(lit.) expand Show data source
2.139 expand Show data source
Refractive Index
1.6515 expand Show data source
n20/D 1.65(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Linear Formula
CH3C6H3(Br)I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 528897 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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