Home > Compound List > Compound details
342411-14-7 molecular structure
click picture or here to close

4-isocyanato-2,1,3-benzothiadiazole

ChemBase ID: 80554
Molecular Formular: C7H3N3OS
Molecular Mass: 177.18322
Monoisotopic Mass: 176.99968273
SMILES and InChIs

SMILES:
s1nc2c(n1)cccc2N=C=O
Canonical SMILES:
O=C=Nc1cccc2c1nsn2
InChI:
InChI=1S/C7H3N3OS/c11-4-8-5-2-1-3-6-7(5)10-12-9-6/h1-3H
InChIKey:
HPZZFYLZFYDNMA-UHFFFAOYSA-N

Cite this record

CBID:80554 http://www.chembase.cn/molecule-80554.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-isocyanato-2,1,3-benzothiadiazole
IUPAC Traditional name
4-isocyanato-2,1,3-benzothiadiazole
Synonyms
2,1,3-Benzothiadiazol-4-yl isocyanate
CAS Number
342411-14-7
MDL Number
MFCD02681903
PubChem SID
162067674
PubChem CID
2776284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR23120 external link Add to cart Please log in.
Data Source Data ID
PubChem 2776284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0264304  LogD (pH = 7.4) 2.0264306 
Log P 2.0264306  Molar Refractivity 45.6124 cm3
Polarizability 17.136171 Å3 Polar Surface Area 55.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
77-79°C expand Show data source
Storage Warning
Toxic 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