Home > Compound List > Compound details
103979-08-4 molecular structure
click picture or here to close

2-bromo-3-fluoro-6-nitrophenol

ChemBase ID: 97733
Molecular Formular: C6H3BrFNO3
Molecular Mass: 235.9953232
Monoisotopic Mass: 234.92803318
SMILES and InChIs

SMILES:
Oc1c(c(ccc1[N+](=O)[O-])F)Br
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1O)Br)F
InChI:
InChI=1S/C6H3BrFNO3/c7-5-3(8)1-2-4(6(5)10)9(11)12/h1-2,10H
InChIKey:
AVUSAMCYDUMVNY-UHFFFAOYSA-N

Cite this record

CBID:97733 http://www.chembase.cn/molecule-97733.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-3-fluoro-6-nitrophenol
IUPAC Traditional name
2-bromo-3-fluoro-6-nitrophenol
Synonyms
3-Bromo-4-fluoro-2-hydroxynitrobenzene
2-Bromo-1-fluoro-3-hydroxy-4-nitrobenzene
2-Bromo-3-fluoro-6-nitrophenol
CAS Number
103979-08-4
MDL Number
MFCD18071060
PubChem SID
162084296
PubChem CID
13732854

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC49004 external link Add to cart Please log in.
Data Source Data ID
PubChem 13732854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.153069  H Acceptors
H Donor LogD (pH = 5.5) 1.2561145 
LogD (pH = 7.4) 0.6125202  Log P 2.5211194 
Molar Refractivity 43.2028 cm3 Polarizability 15.857232 Å3
Polar Surface Area 66.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
65-66°C expand Show data source
Storage Warning
Toxic 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