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34042-95-0 molecular structure
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3-bromo-2-(diethoxymethyl)thiophene

ChemBase ID: 302586
Molecular Formular: C9H13BrO2S
Molecular Mass: 265.16732
Monoisotopic Mass: 263.98196266
SMILES and InChIs

SMILES:
CCOC(c1c(ccs1)Br)OCC
Canonical SMILES:
CCOC(c1sccc1Br)OCC
InChI:
InChI=1S/C9H13BrO2S/c1-3-11-9(12-4-2)8-7(10)5-6-13-8/h5-6,9H,3-4H2,1-2H3
InChIKey:
QNTDBERHEOAJAA-UHFFFAOYSA-N

Cite this record

CBID:302586 http://www.chembase.cn/molecule-302586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2-(diethoxymethyl)thiophene
IUPAC Traditional name
3-bromo-2-(diethoxymethyl)thiophene
Synonyms
3-Bromothiophene-2-carboxaldehyde diethyl acetal
3-溴噻吩-2-羰醛 二乙基 乙缩醛
CAS Number
34042-95-0
EC Number
000-000-0
MDL Number
MFCD03426030
Beilstein Number
1284657

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.523175  LogD (pH = 7.4) 3.523175 
Log P 3.523175  Molar Refractivity 57.4161 cm3
Polarizability 22.487967 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
70°C/0.9mm expand Show data source
Refractive Index
1.5240 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
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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