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680212-97-9 molecular structure
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2-bromo-5-chloro-1-benzothiophene-3-carbaldehyde

ChemBase ID: 83249
Molecular Formular: C9H4BrClOS
Molecular Mass: 275.54946
Monoisotopic Mass: 273.88547543
SMILES and InChIs

SMILES:
s1c(c(c2cc(ccc12)Cl)C=O)Br
Canonical SMILES:
O=Cc1c(Br)sc2c1cc(Cl)cc2
InChI:
InChI=1S/C9H4BrClOS/c10-9-7(4-12)6-3-5(11)1-2-8(6)13-9/h1-4H
InChIKey:
IQQNHUYKNRMBTL-UHFFFAOYSA-N

Cite this record

CBID:83249 http://www.chembase.cn/molecule-83249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-chloro-1-benzothiophene-3-carbaldehyde
IUPAC Traditional name
2-bromo-5-chloro-1-benzothiophene-3-carbaldehyde
Synonyms
2-Bromo-5-chloro-3-formyl-1-benzothiophene
2-Bromo-5-chlorobenzo[b]thiophene-3-carboxaldehyde
2-bromo-5-chloro-1-benzothiophene-3-carbaldehyde
CAS Number
680212-97-9
MDL Number
MFCD01570694
PubChem SID
162070368
PubChem CID
623826

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 623826 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1005664  LogD (pH = 7.4) 4.1005664 
Log P 4.1005664  Molar Refractivity 57.5696 cm3
Polarizability 23.154596 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Keep Cold 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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