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394223-15-5 molecular structure
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1,2,3-benzothiadiazole-5-carbaldehyde

ChemBase ID: 78582
Molecular Formular: C7H4N2OS
Molecular Mass: 164.18446
Monoisotopic Mass: 164.00443376
SMILES and InChIs

SMILES:
n1nsc2c1cc(cc2)C=O
Canonical SMILES:
O=Cc1ccc2c(c1)nns2
InChI:
InChI=1S/C7H4N2OS/c10-4-5-1-2-7-6(3-5)8-9-11-7/h1-4H
InChIKey:
BWKIBIZZLRPKFY-UHFFFAOYSA-N

Cite this record

CBID:78582 http://www.chembase.cn/molecule-78582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3-benzothiadiazole-5-carbaldehyde
IUPAC Traditional name
1,2,3-benzothiadiazole-5-carbaldehyde
Synonyms
1,2,3-Benzothiadiazole-5-carboxaldehyde 97+%
CAS Number
394223-15-5
MDL Number
MFCD08690236
PubChem SID
162043345
PubChem CID
18504697

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 18504697 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7559189  LogD (pH = 7.4) 1.755919 
Log P 1.755919  Molar Refractivity 42.8023 cm3
Polarizability 16.68642 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
102-104°C expand Show data source
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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