Home > Compound List > Compound details
837392-65-1 molecular structure
click picture or here to close

5-bromo-1,2-benzoxazole

ChemBase ID: 66977
Molecular Formular: C7H4BrNO
Molecular Mass: 198.01676
Monoisotopic Mass: 196.94762575
SMILES and InChIs

SMILES:
o1ncc2cc(ccc12)Br
Canonical SMILES:
Brc1ccc2c(c1)cno2
InChI:
InChI=1S/C7H4BrNO/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H
InChIKey:
XAGKLUNARLSYDT-UHFFFAOYSA-N

Cite this record

CBID:66977 http://www.chembase.cn/molecule-66977.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1,2-benzoxazole
IUPAC Traditional name
5-bromo-1,2-benzoxazole
Synonyms
5-Bromobenzo[d]isoxazole
5-Bromo-1,2-benzisoxazole
CAS Number
837392-65-1
1060802-88-1
MDL Number
MFCD06659644
PubChem SID
162032713
PubChem CID
12003029

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1254215  LogD (pH = 7.4) 2.1254218 
Log P 2.1254218  Molar Refractivity 41.4505 cm3
Polarizability 16.617155 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% 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