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1261927-35-8 molecular structure
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4-bromo-5-fluoro-2-nitro-N-propylaniline

ChemBase ID: 290492
Molecular Formular: C9H10BrFN2O2
Molecular Mass: 277.0903032
Monoisotopic Mass: 275.99096779
SMILES and InChIs

SMILES:
CCCNc1cc(F)c(Br)cc1[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(Br)c(cc1NCCC)F
InChI:
InChI=1S/C9H10BrFN2O2/c1-2-3-12-8-5-7(11)6(10)4-9(8)13(14)15/h4-5,12H,2-3H2,1H3
InChIKey:
OQKJMCBZXPDHHY-UHFFFAOYSA-N

Cite this record

CBID:290492 http://www.chembase.cn/molecule-290492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-5-fluoro-2-nitro-N-propylaniline
IUPAC Traditional name
4-bromo-5-fluoro-2-nitro-N-propylaniline
Synonyms
4-Bromo-5-fluoro-2-nitro-N-propylaniline
CAS Number
1261927-35-8
PubChem SID
180676023
PubChem CID
53216245

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229529 Please log in.
Data Source Data ID
PubChem 53216245 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.769538  H Acceptors
H Donor LogD (pH = 5.5) 3.826793 
LogD (pH = 7.4) 3.826793  Log P 3.826793 
Molar Refractivity 59.6841 cm3 Polarizability 21.625834 Å3
Polar Surface Area 55.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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