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162104175 molecular structure
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2-bromo-N-(2,5-dichlorophenyl)butanamide

ChemBase ID: 72402
Molecular Formular: C10H10BrCl2NO
Molecular Mass: 311.0025
Monoisotopic Mass: 308.93228131
SMILES and InChIs

SMILES:
N(C(=O)C(Br)CC)c1cc(ccc1Cl)Cl
Canonical SMILES:
CCC(C(=O)Nc1cc(Cl)ccc1Cl)Br
InChI:
InChI=1S/C10H10BrCl2NO/c1-2-7(11)10(15)14-9-5-6(12)3-4-8(9)13/h3-5,7H,2H2,1H3,(H,14,15)
InChIKey:
NGUFSJNKGQWBGW-UHFFFAOYSA-N

Cite this record

CBID:72402 http://www.chembase.cn/molecule-72402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(2,5-dichlorophenyl)butanamide
IUPAC Traditional name
2-bromo-N-(2,5-dichlorophenyl)butanamide
Synonyms
2-Bromo-N-(2,5-dichlorophenyl)butanamide
PubChem SID
162104175
PubChem CID
62856807

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
078026 external link Add to cart Please log in.
Data Source Data ID
PubChem 62856807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.078554  H Acceptors
H Donor LogD (pH = 5.5) 4.233171 
LogD (pH = 7.4) 4.2331624  Log P 4.2331715 
Molar Refractivity 67.2852 cm3 Polarizability 25.526299 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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