Home > Compound List > Compound details
126147-86-2 molecular structure
click picture or here to close

2,1,3-benzoxadiazole-5-carbonyl chloride

ChemBase ID: 87849
Molecular Formular: C7H3ClN2O2
Molecular Mass: 182.56392
Monoisotopic Mass: 181.98830503
SMILES and InChIs

SMILES:
o1nc2ccc(cc2n1)C(=O)Cl
Canonical SMILES:
ClC(=O)c1ccc2c(c1)non2
InChI:
InChI=1S/C7H3ClN2O2/c8-7(11)4-1-2-5-6(3-4)10-12-9-5/h1-3H
InChIKey:
ODCMBRSQNVPDOK-UHFFFAOYSA-N

Cite this record

CBID:87849 http://www.chembase.cn/molecule-87849.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,1,3-benzoxadiazole-5-carbonyl chloride
IUPAC Traditional name
2,1,3-benzoxadiazole-5-carbonyl chloride
Synonyms
2,1,3-benzoxadiazole-5-carbonyl chloride
Benzofurazan-5-carbonyl chloride 95+%
CAS Number
126147-86-2
MDL Number
MFCD00276978
PubChem SID
162074889
PubChem CID
2735453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.514181  LogD (pH = 7.4) 1.514181 
Log P 1.514181  Molar Refractivity 43.2495 cm3
Polarizability 16.784096 Å3 Polar Surface Area 55.99 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-58°C expand Show data source
Storage Warning
Corrosive/Harmful/Irritant expand Show data source
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