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162104172 molecular structure
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2-bromo-N-(2-bromophenyl)butanamide

ChemBase ID: 72398
Molecular Formular: C10H11Br2NO
Molecular Mass: 321.00844
Monoisotopic Mass: 318.92073798
SMILES and InChIs

SMILES:
C(=O)(Nc1c(Br)cccc1)C(Br)CC
Canonical SMILES:
CCC(C(=O)Nc1ccccc1Br)Br
InChI:
InChI=1S/C10H11Br2NO/c1-2-7(11)10(14)13-9-6-4-3-5-8(9)12/h3-7H,2H2,1H3,(H,13,14)
InChIKey:
ISNSEOMVZCVSMG-UHFFFAOYSA-N

Cite this record

CBID:72398 http://www.chembase.cn/molecule-72398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(2-bromophenyl)butanamide
IUPAC Traditional name
2-bromo-N-(2-bromophenyl)butanamide
Synonyms
2-Bromo-N-(2-bromophenyl)butanamide
PubChem SID
162104172
PubChem CID
62856451

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 62856451 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.443632  H Acceptors
H Donor LogD (pH = 5.5) 3.7938344 
LogD (pH = 7.4) 3.7938309  Log P 3.7938344 
Molar Refractivity 65.2984 cm3 Polarizability 24.605747 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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