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937602-23-8 molecular structure
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4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzaldehyde

ChemBase ID: 44109
Molecular Formular: C14H10N2O2S
Molecular Mass: 270.3064
Monoisotopic Mass: 270.04629857
SMILES and InChIs

SMILES:
c12c(nsn1)ccc(c2)COc1ccc(C=O)cc1
Canonical SMILES:
O=Cc1ccc(cc1)OCc1ccc2c(c1)nsn2
InChI:
InChI=1S/C14H10N2O2S/c17-8-10-1-4-12(5-2-10)18-9-11-3-6-13-14(7-11)16-19-15-13/h1-8H,9H2
InChIKey:
ARKRRPKOAROMRG-UHFFFAOYSA-N

Cite this record

CBID:44109 http://www.chembase.cn/molecule-44109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzaldehyde
IUPAC Traditional name
4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzaldehyde
Synonyms
4-(2,1,3-Benzothiadiazol-5-ylmethoxy)-benzenecarbaldehyde
4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzenecarbaldehyde
4-(2,1,3-Benzothiadiazol-5-ylmethoxy)benzaldehyde
CAS Number
937602-23-8
MDL Number
MFCD08689796
PubChem SID
162048872
PubChem CID
18526211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.396179  LogD (pH = 7.4) 3.396179 
Log P 3.396179  Molar Refractivity 74.2002 cm3
Polarizability 28.789091 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114 - 116 °C expand Show data source
114-116°C expand Show data source
Storage Condition
Store under N2 expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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