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53882-80-7 molecular structure
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3-(2-bromophenyl)-3-oxopropanenitrile

ChemBase ID: 91354
Molecular Formular: C9H6BrNO
Molecular Mass: 224.05404
Monoisotopic Mass: 222.96327582
SMILES and InChIs

SMILES:
Brc1c(cccc1)C(=O)CC#N
Canonical SMILES:
N#CCC(=O)c1ccccc1Br
InChI:
InChI=1S/C9H6BrNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChIKey:
KETIGQNBJUHYCA-UHFFFAOYSA-N

Cite this record

CBID:91354 http://www.chembase.cn/molecule-91354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-bromophenyl)-3-oxopropanenitrile
IUPAC Traditional name
3-(2-bromophenyl)-3-oxopropanenitrile
Synonyms
2-Bromobenzoylacetonitrile
CAS Number
53882-80-7
MDL Number
MFCD02260798
PubChem SID
162078053
PubChem CID
10704334

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10704334 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.342431  H Acceptors
H Donor LogD (pH = 5.5) 2.2492 
LogD (pH = 7.4) 2.2029176  Log P 2.2498233 
Molar Refractivity 49.407 cm3 Polarizability 18.598461 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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