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2826-24-6 molecular structure
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2-[(4-bromophenyl)methylidene]propanedinitrile

ChemBase ID: 42727
Molecular Formular: C10H5BrN2
Molecular Mass: 233.0641
Monoisotopic Mass: 231.96361017
SMILES and InChIs

SMILES:
C(=Cc1ccc(Br)cc1)(C#N)C#N
Canonical SMILES:
N#CC(=Cc1ccc(cc1)Br)C#N
InChI:
InChI=1S/C10H5BrN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-5H
InChIKey:
MYMFYWGVTXOLRG-UHFFFAOYSA-N

Cite this record

CBID:42727 http://www.chembase.cn/molecule-42727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-bromophenyl)methylidene]propanedinitrile
IUPAC Traditional name
2-[(4-bromophenyl)methylidene]propanedinitrile
Synonyms
2-[(4-Bromophenyl)methylene]malononitrile
CAS Number
2826-24-6
MDL Number
MFCD00176213
PubChem SID
162047490
PubChem CID
219340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 219340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.941313  LogD (pH = 7.4) 2.941313 
Log P 2.941313  Molar Refractivity 54.7156 cm3
Polarizability 19.99531 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160 - 162 °C expand Show data source
160-162°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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