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108-36-1 molecular structure
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1,3-dibromobenzene

ChemBase ID: 8714
Molecular Formular: C6H4Br2
Molecular Mass: 235.90396
Monoisotopic Mass: 233.86797413
SMILES and InChIs

SMILES:
c1ccc(cc1Br)Br
Canonical SMILES:
Brc1cccc(c1)Br
InChI:
InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey:
JSRLURSZEMLAFO-UHFFFAOYSA-N

Cite this record

CBID:8714 http://www.chembase.cn/molecule-8714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dibromobenzene
IUPAC Traditional name
1,3-dibromobenzene
Synonyms
1,3-Dibromobenzene
m-DIBROMOBENZENE
1,3-Dibromobenzene
m-Dibromobenzene
1,3-二溴苯
CAS Number
108-36-1
EC Number
203-574-2
MDL Number
MFCD00000078
Beilstein Number
1904538
PubChem SID
24851649
160972021
PubChem CID
7927

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.510751  LogD (pH = 7.4) 3.510751 
Log P 3.510751  Molar Refractivity 41.3036 cm3
Polarizability 16.17342 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
-7 °C(lit.) expand Show data source
-7°C expand Show data source
-7°C expand Show data source
Boiling Point
218-219 °C(lit.) expand Show data source
218-219°C expand Show data source
219-220°C expand Show data source
219-220°C expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
93°C(199°F) expand Show data source
Density
1.952 expand Show data source
1.952 g/mL at 25 °C(lit.) expand Show data source
1.955 expand Show data source
Refractive Index
1.608 expand Show data source
1.6080 expand Show data source
n20/D 1.608 expand Show data source
n20/D 1.608(lit.) expand Show data source
Vapor Pressure
5 mmHg ( 66 °C) expand Show data source
Vapor Density
8.16 (vs air) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
CZ1790000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3082 expand Show data source
UN3082 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38-50/53 expand Show data source
Safety Statements
23-26-37-57-60 expand Show data source
26-36 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H400-H410-H315-H319-H227-H303 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338-P403+P235-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
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
97+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H4Br2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201740 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 194395 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • In the presence of NiCl2, cross-coupling with aryl Grignards gives m-terphenyls: Synthesis, 147 (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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