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201595-52-0 molecular structure
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1,4-dibromo(1,2,3,4,5,6-13C6)benzene

ChemBase ID: 135654
Molecular Formular: C6H4Br2
Molecular Mass: 241.85988903
Monoisotopic Mass: 239.88810316
SMILES and InChIs

SMILES:
[13cH]1[13cH][13c]([13cH][13cH][13c]1Br)Br
Canonical SMILES:
Br[13c]1[13cH][13cH][13c]([13cH][13cH]1)Br
InChI:
InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
SWJPEBQEEAHIGZ-IDEBNGHGSA-N

Cite this record

CBID:135654 http://www.chembase.cn/molecule-135654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dibromo(1,2,3,4,5,6-13C6)benzene
IUPAC Traditional name
1,4-dibromo(1,2,3,4,5,6-13C6)benzene
Synonyms
1,4-Dibromobenzene-13C6
1,4-二溴苯-13C6
CAS Number
201595-52-0
MDL Number
MFCD00142551
PubChem SID
162229927
PubChem CID
71309355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
682276 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309355 external link

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 Product Information Bioassay(PubChem)
Mass Shift
M+6 expand Show data source
European Hazard Symbols
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
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 241.80 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C6H4Br2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 682276 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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