Home > Compound List > Compound details
1311197-88-2 molecular structure
click picture or here to close

1-bromo-4-chloro-2-fluoro-5-nitrobenzene

ChemBase ID: 291302
Molecular Formular: C6H2BrClFNO2
Molecular Mass: 254.4409832
Monoisotopic Mass: 252.89414621
SMILES and InChIs

SMILES:
O=[N+](c1c(Cl)cc(F)c(Br)c1)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(Br)c(cc1Cl)F
InChI:
InChI=1S/C6H2BrClFNO2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H
InChIKey:
QVJCDJCNCFFOIC-UHFFFAOYSA-N

Cite this record

CBID:291302 http://www.chembase.cn/molecule-291302.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-chloro-2-fluoro-5-nitrobenzene
IUPAC Traditional name
1-bromo-4-chloro-2-fluoro-5-nitrobenzene
Synonyms
1-Bromo-4-chloro-2-fluoro-5-nitrobenzene
CAS Number
1311197-88-2
MDL Number
MFCD12024826
PubChem SID
180676833
PubChem CID
54758725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231010 Please log in.
Data Source Data ID
PubChem 54758725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4287293  LogD (pH = 7.4) 3.4287293 
Log P 3.4287293  Molar Refractivity 45.0225 cm3
Polarizability 17.158405 Å3 Polar Surface Area 43.14 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

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