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40400-13-3 molecular structure
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1-(bromomethyl)-2-iodobenzene

ChemBase ID: 76454
Molecular Formular: C7H6BrI
Molecular Mass: 296.93101
Monoisotopic Mass: 295.86976019
SMILES and InChIs

SMILES:
BrCc1ccccc1I
Canonical SMILES:
BrCc1ccccc1I
InChI:
InChI=1S/C7H6BrI/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
InChIKey:
GQFITODJWOIYPF-UHFFFAOYSA-N

Cite this record

CBID:76454 http://www.chembase.cn/molecule-76454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-2-iodobenzene
IUPAC Traditional name
1-(bromomethyl)-2-iodobenzene
Synonyms
alpha-Bromo-2-iodotoluene
2-Iodobenzyl bromide
2-Iodobenzyl bromide
2-碘苯甲基溴
2-碘溴苄
CAS Number
40400-13-3
MDL Number
MFCD00236046
Beilstein Number
2079736
PubChem SID
162041358
24882635
PubChem CID
11426472

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6749277  LogD (pH = 7.4) 3.6749277 
Log P 3.6749277  Molar Refractivity 52.2709 cm3
Polarizability 20.246853 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)
Melting Point
53-58°C expand Show data source
54-60 °C(lit.) expand Show data source
56-57°C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
22-34-43-51/53 expand Show data source
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
26-36/37/39-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314-H334 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Linear Formula
IC6H4CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 634603 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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