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38071-22-6 molecular structure
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4,5-dibromothiophene-2-carbaldehyde

ChemBase ID: 283454
Molecular Formular: C5H2Br2OS
Molecular Mass: 269.94178
Monoisotopic Mass: 267.81930968
SMILES and InChIs

SMILES:
c1(sc(cc1Br)C=O)Br
Canonical SMILES:
O=Cc1sc(c(c1)Br)Br
InChI:
InChI=1S/C5H2Br2OS/c6-4-1-3(2-8)9-5(4)7/h1-2H
InChIKey:
CHRAVDVWAPGZOY-UHFFFAOYSA-N

Cite this record

CBID:283454 http://www.chembase.cn/molecule-283454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dibromothiophene-2-carbaldehyde
IUPAC Traditional name
4,5-dibromothiophene-2-carbaldehyde
Synonyms
4,5-dibromothiophene-2-carbaldehyde
4,5-Dibromothiophene-2-carboxaldehyde
4,5-二溴噻吩-2-甲醛
CAS Number
38071-22-6
MDL Number
MFCD00225242
PubChem SID
180668985
PubChem CID
813164

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 813164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3021307  LogD (pH = 7.4) 3.3021307 
Log P 3.3021307  Molar Refractivity 43.9374 cm3
Polarizability 17.15358 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79-81°C expand Show data source
Hydrophobicity(logP)
2.879 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 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-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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