Home > Compound List > Compound details
106-37-6 molecular structure
click picture or here to close

1,4-dibromobenzene

ChemBase ID: 125138
Molecular Formular: C6H4Br2
Molecular Mass: 235.90396
Monoisotopic Mass: 233.86797413
SMILES and InChIs

SMILES:
Brc1ccc(Br)cc1
Canonical SMILES:
Brc1ccc(cc1)Br
InChI:
InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H
InChIKey:
SWJPEBQEEAHIGZ-UHFFFAOYSA-N

Cite this record

CBID:125138 http://www.chembase.cn/molecule-125138.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dibromobenzene
IUPAC Traditional name
dibromobenzene
Synonyms
p-Dibromobenzene
1,4-Dibromobenzene
1,4-Dibromobenzene
p-Dibromobenzene
1,4-二溴苯
CAS Number
106-37-6
EC Number
203-390-2
MDL Number
MFCD00000089
Beilstein Number
1904543
Merck Index
143019
PubChem SID
162219488
24860699
24893795
PubChem CID
7804
CHEBI ID
37150
CHEMBL
195407
Chemspider ID
13868640
Unique Ingredient Identifier
9991W3M5HZ
Wikipedia Title
1,4-Dibromobenzene

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 16.173248 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Apperance
White crystalline powder expand Show data source
Melting Point
83-87 °C(lit.) expand Show data source
85-89 °C expand Show data source
86-90°C expand Show data source
87°C expand Show data source
Boiling Point
219 °C(lit.) expand Show data source
219-220°C expand Show data source
220.4°C expand Show data source
Flash Point
>100°C(212°F) expand Show data source
100 °C expand Show data source
212 °F expand Show data source
Density
1.84 g/cm3 expand Show data source
1.841 expand Show data source
1.841 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5742 expand Show data source
RTECS
CZ1791000 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
UN3077 expand Show data source
MSDS Link
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
III expand Show data source
Risk Statements
36/37/38 expand Show data source
36/37/38-51/53 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-61 expand Show data source
TSCA Listed
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-H303-H401-H411 expand Show data source
H315-H319-H335-H400 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338 expand Show data source
P280G-P273-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... CYP2A6(1548)mouse ... Cyp2a5(13087) expand Show data source
Purity
≥97.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C6H4Br2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D39029 external link
Packaging
100, 500 g in poly bottle
2 kg in poly 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 p-terphenyls: Synthesis, 147 (1990).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle