Home > Compound List > Compound details
661463-12-3 molecular structure
click picture or here to close

4-bromo-2-fluoro-5-nitrophenol

ChemBase ID: 289846
Molecular Formular: C6H3BrFNO3
Molecular Mass: 235.9953232
Monoisotopic Mass: 234.92803318
SMILES and InChIs

SMILES:
Oc1cc([N+](=O)[O-])c(Br)cc1F
Canonical SMILES:
[O-][N+](=O)c1cc(O)c(cc1Br)F
InChI:
InChI=1S/C6H3BrFNO3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H
InChIKey:
FCGBLTVXZYYMCD-UHFFFAOYSA-N

Cite this record

CBID:289846 http://www.chembase.cn/molecule-289846.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-fluoro-5-nitrophenol
IUPAC Traditional name
4-bromo-2-fluoro-5-nitrophenol
Synonyms
4-Bromo-2-fluoro-5-nitrophenol
CAS Number
661463-12-3
PubChem SID
180675377
PubChem CID
17976316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17976316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 42.1986 cm3 Polarizability 15.848604 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 6.4293284 
H Acceptors H Donor
LogD (pH = 5.5) 2.473307  LogD (pH = 7.4) 1.5444696 
Log P 2.5211194 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle