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583-55-1 molecular structure
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1-bromo-2-iodobenzene

ChemBase ID: 6933
Molecular Formular: C6H4BrI
Molecular Mass: 282.90443
Monoisotopic Mass: 281.85411013
SMILES and InChIs

SMILES:
c1ccc(c(c1)I)Br
Canonical SMILES:
Brc1ccccc1I
InChI:
InChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H
InChIKey:
OIRHKGBNGGSCGS-UHFFFAOYSA-N

Cite this record

CBID:6933 http://www.chembase.cn/molecule-6933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-iodobenzene
IUPAC Traditional name
benzene, 1-bromo-2-iodo-
Synonyms
1-Bromo-2-iodobenzene
o-Bromoiodobenzene
2-Bromoiodobenzene
1-Bromo-2-iodobenzene
2-Bromoiodobenzene
1-Bromo-2-iodobenzene
2-Bromoiodobenzene 98+%
1-溴-2-碘苯
2-溴碘苯
CAS Number
583-55-1
EC Number
209-508-9
MDL Number
MFCD00001030
Beilstein Number
1855309
PubChem SID
160970240
24854573
PubChem CID
11415

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.670943  LogD (pH = 7.4) 3.670943 
Log P 3.670943  Molar Refractivity 47.0433 cm3
Polarizability 18.566034 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
9-10 °C(lit.) expand Show data source
9-10°C expand Show data source
9-10°C expand Show data source
Boiling Point
120-121 °C/15 mmHg(lit.) expand Show data source
120-121°C/15mm expand Show data source
257°C expand Show data source
257°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110°C expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
2.203 expand Show data source
2.203 g/mL at 25 °C(lit.) expand Show data source
2.256 expand Show data source
Refractive Index
1.6610 expand Show data source
1.6625 expand Show data source
n20/D 1.661(lit.) expand Show data source
Storage Warning
IRRITANT, LIGHT SENSITIVE expand Show data source
Irritant/Light Sensitive/Keep Cold 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
36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37 expand Show data source
TSCA Listed
true 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 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 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+%, stab. with copper expand Show data source
99% expand Show data source
Contains
copper as stabilizer expand Show data source
Linear Formula
BrC6H4I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 242616 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Benzyne precursor. In the presence of excess of a Grignard reagent, the initially formed benzyne undergoes nucleophilic addition to give an ortho-substituted phenylmagnesium halide: Synth. Commun., 18, 1749 (1988).
  • • Regioselective Suzuki coupling with arylboronic acids has been achieved giving 2-bromobiphenyl derivatives: Synlett, 207 (1992).
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PATENTS

PATENTS

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INTERNET

INTERNET

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