Home > Compound List > Compound details
76437-44-0 molecular structure
click picture or here to close

1-(bromomethyl)-4-fluoro-2-nitrobenzene

ChemBase ID: 180267
Molecular Formular: C7H5BrFNO2
Molecular Mass: 234.0225032
Monoisotopic Mass: 232.94876863
SMILES and InChIs

SMILES:
[N+](=O)(c1c(ccc(c1)F)CBr)[O-]
Canonical SMILES:
BrCc1ccc(cc1[N+](=O)[O-])F
InChI:
InChI=1S/C7H5BrFNO2/c8-4-5-1-2-6(9)3-7(5)10(11)12/h1-3H,4H2
InChIKey:
NBRNHHKYVFAXCZ-UHFFFAOYSA-N

Cite this record

CBID:180267 http://www.chembase.cn/molecule-180267.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-4-fluoro-2-nitrobenzene
IUPAC Traditional name
1-(bromomethyl)-4-fluoro-2-nitrobenzene
Synonyms
4-Fluoro-2-Nitrobenzyl Bromide
1-(BroMoMethyl)-4-fluoro-2-nitrobenzene
CAS Number
76437-44-0
PubChem SID
164236177
PubChem CID
12761379

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12761379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8286693  LogD (pH = 7.4) 2.8286693 
Log P 2.8286693  Molar Refractivity 45.4453 cm3
Polarizability 16.788153 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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