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885465-97-4 molecular structure
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3-(1,3-thiazol-2-yl)benzaldehyde

ChemBase ID: 66461
Molecular Formular: C10H7NOS
Molecular Mass: 189.23368
Monoisotopic Mass: 189.02483485
SMILES and InChIs

SMILES:
C(=O)c1cc(ccc1)c1sccn1
Canonical SMILES:
O=Cc1cccc(c1)c1nccs1
InChI:
InChI=1S/C10H7NOS/c12-7-8-2-1-3-9(6-8)10-11-4-5-13-10/h1-7H
InChIKey:
YJMGIEKCDQXKKZ-UHFFFAOYSA-N

Cite this record

CBID:66461 http://www.chembase.cn/molecule-66461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,3-thiazol-2-yl)benzaldehyde
IUPAC Traditional name
3-(1,3-thiazol-2-yl)benzaldehyde
Synonyms
3-(1,3-thiazol-2-yl)benzaldehyde
3-Thiazol-2-yl-benzaldehyde
CAS Number
885465-97-4
MDL Number
MFCD06797781
PubChem SID
162032199
PubChem CID
18525725

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3688164  LogD (pH = 7.4) 2.369305 
Log P 2.369311  Molar Refractivity 62.952 cm3
Polarizability 20.268396 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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