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5170-68-3 molecular structure
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2,1,3-benzothiadiazole-4-carbaldehyde

ChemBase ID: 80552
Molecular Formular: C7H4N2OS
Molecular Mass: 164.18446
Monoisotopic Mass: 164.00443376
SMILES and InChIs

SMILES:
s1nc2c(n1)cccc2C=O
Canonical SMILES:
O=Cc1cccc2c1nsn2
InChI:
InChI=1S/C7H4N2OS/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4H
InChIKey:
ANVJARPTPIVPRC-UHFFFAOYSA-N

Cite this record

CBID:80552 http://www.chembase.cn/molecule-80552.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,1,3-benzothiadiazole-4-carbaldehyde
IUPAC Traditional name
2,1,3-benzothiadiazole-4-carbaldehyde
Synonyms
2,1,3-Benzothiadiazole-4-carboxaldehyde
2,1,3-benzothiadiazole-4-carbaldehyde
CAS Number
5170-68-3
MDL Number
MFCD02681902
PubChem SID
162067672
PubChem CID
2776283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8293772  LogD (pH = 7.4) 1.8293772 
Log P 1.8293772  Molar Refractivity 43.1244 cm3
Polarizability 16.699663 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
101-102°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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