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2789-89-1 molecular structure
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1-bromo-4-[2-(4-bromophenyl)ethynyl]benzene

ChemBase ID: 76479
Molecular Formular: C14H8Br2
Molecular Mass: 336.02132
Monoisotopic Mass: 333.89927426
SMILES and InChIs

SMILES:
Brc1ccc(cc1)C#Cc1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)C#Cc1ccc(cc1)Br
InChI:
InChI=1S/C14H8Br2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H
InChIKey:
FJQGIJIHOXZMMJ-UHFFFAOYSA-N

Cite this record

CBID:76479 http://www.chembase.cn/molecule-76479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-[2-(4-bromophenyl)ethynyl]benzene
IUPAC Traditional name
1-bromo-4-[2-(4-bromophenyl)ethynyl]benzene
Synonyms
1,1'-Ethyne-1,2-diylbis(4-bromobenzene)
Bis(4-bromophenyl)acetylene
CAS Number
2789-89-1
MDL Number
MFCD00185147
PubChem SID
162041383
PubChem CID
3464242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 3464242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.63182  LogD (pH = 7.4) 5.63182 
Log P 5.63182  Molar Refractivity 69.1402 cm3
Polarizability 28.018599 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
185-187°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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