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93951-83-8 molecular structure
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1-(4-bromophenoxy)(2H5)benzene

ChemBase ID: 134915
Molecular Formular: C12H9BrO
Molecular Mass: 249.10326
Monoisotopic Mass: 247.98367691
SMILES and InChIs

SMILES:
c1ccc(cc1)Oc1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)Oc1ccccc1
InChI:
InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
InChIKey:
JDUYPUMQALQRCN-UHFFFAOYSA-N

Cite this record

CBID:134915 http://www.chembase.cn/molecule-134915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenoxy)(2H5)benzene
IUPAC Traditional name
1-(4-bromophenoxy)(2H5)benzene
Synonyms
4-Bromophenyl phenyl-d5 ether
4-溴联苯醚-d5
CAS Number
93951-83-8
MDL Number
MFCD00143272
PubChem SID
24881233
162229191
PubChem CID
16217402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
588776 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217402 external link

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 23.374914 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)
Boiling Point
305 °C(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.451 g/mL at 25 °C expand Show data source
Mass Shift
M+5 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-41-43-50/53 expand Show data source
Safety Statements
26-36/37/39-60-61 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
H302-H317-H318-H410 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338-P501 expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 254.04 by atom % calculation expand Show data source
Linear Formula
BrC6H4OC6D5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 588776 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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