Home > Compound List > Compound details
867040-02-6 molecular structure
click picture or here to close

3-(dibromomethyl)-1,2-benzoxazole

ChemBase ID: 166976
Molecular Formular: C8H5Br2NO
Molecular Mass: 290.9394
Monoisotopic Mass: 288.87378779
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(no2)C(Br)Br
Canonical SMILES:
BrC(c1noc2c1cccc2)Br
InChI:
InChI=1S/C8H5Br2NO/c9-8(10)7-5-3-1-2-4-6(5)12-11-7/h1-4,8H
InChIKey:
VAIXOPJFGVYDBK-UHFFFAOYSA-N

Cite this record

CBID:166976 http://www.chembase.cn/molecule-166976.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(dibromomethyl)-1,2-benzoxazole
IUPAC Traditional name
3-(dibromomethyl)-1,2-benzoxazole
Synonyms
3-(Dibromomethyl)-1,2-benzisoxazole
CAS Number
867040-02-6
PubChem SID
162261109
PubChem CID
4131102

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D425465 external link Add to cart
PubChem 4131102 external link
Data Source Data ID Price
TRC
D425465 external link Add to cart Please log in.
Data Source Data ID
PubChem 4131102 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6162004  LogD (pH = 7.4) 2.6162004 
Log P 2.6162004  Molar Refractivity 54.0282 cm3
Polarizability 21.306782 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download 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