Home > Compound List > Compound details
6876-00-2 molecular structure
click picture or here to close

1-bromo-3-phenoxybenzene

ChemBase ID: 76505
Molecular Formular: C12H9BrO
Molecular Mass: 249.10326
Monoisotopic Mass: 247.98367691
SMILES and InChIs

SMILES:
O(c1cccc(c1)Br)c1ccccc1
Canonical SMILES:
Brc1cccc(c1)Oc1ccccc1
InChI:
InChI=1S/C12H9BrO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H
InChIKey:
AHDAKFFMKLQPTD-UHFFFAOYSA-N

Cite this record

CBID:76505 http://www.chembase.cn/molecule-76505.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-phenoxybenzene
IUPAC Traditional name
1-bromo-3-phenoxybenzene
Synonyms
1-Bromo-3-phenoxybenzene
3-Bromodiphenyl ether
3-Phenoxybromobenzene
1-Bromo-3-phenoxybenzene
CAS Number
6876-00-2
MDL Number
MFCD00474520
PubChem SID
162041409
PubChem CID
96165

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2422857  LogD (pH = 7.4) 4.2422857 
Log P 4.2422857  Molar Refractivity 59.9216 cm3
Polarizability 23.351355 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.371 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.608 expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
CY9040554 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
37/38-41-43-51/53 expand Show data source
Safety Statements
26-36/37/39-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H317-H318-H335-H411 expand Show data source
GHS Precautionary statements
P261-P273-P280-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H9BrO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 728969 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle