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852054-42-3 molecular structure
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7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbaldehyde

ChemBase ID: 92184
Molecular Formular: C7H5BrO3S
Molecular Mass: 249.0818
Monoisotopic Mass: 247.91427702
SMILES and InChIs

SMILES:
s1c(c2c(c1C=O)OCCO2)Br
Canonical SMILES:
O=Cc1sc(c2c1OCCO2)Br
InChI:
InChI=1S/C7H5BrO3S/c8-7-6-5(4(3-9)12-7)10-1-2-11-6/h3H,1-2H2
InChIKey:
YEKBJVHBVICUOZ-UHFFFAOYSA-N

Cite this record

CBID:92184 http://www.chembase.cn/molecule-92184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbaldehyde
IUPAC Traditional name
7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbaldehyde
Synonyms
7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
7-Bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxaldehyde 97%
CAS Number
852054-42-3
MDL Number
MFCD08690306
PubChem SID
162078882
PubChem CID
11391008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11391008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0465107  LogD (pH = 7.4) 2.0465107 
Log P 2.0465107  Molar Refractivity 47.272 cm3
Polarizability 18.40845 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141-142°C expand Show data source
Storage Warning
Harmful 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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