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16296-68-7 molecular structure
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5-chloro-1-benzothiophene-3-carbaldehyde

ChemBase ID: 86400
Molecular Formular: C9H5ClOS
Molecular Mass: 196.6534
Monoisotopic Mass: 195.97496346
SMILES and InChIs

SMILES:
s1cc(c2cc(ccc12)Cl)C=O
Canonical SMILES:
O=Cc1csc2c1cc(Cl)cc2
InChI:
InChI=1S/C9H5ClOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-5H
InChIKey:
JDEWSTAKAXZTOX-UHFFFAOYSA-N

Cite this record

CBID:86400 http://www.chembase.cn/molecule-86400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-benzothiophene-3-carbaldehyde
IUPAC Traditional name
5-chloro-1-benzothiophene-3-carbaldehyde
Synonyms
5-Chloro-3-formylbenzo[b]thiophene
5-Chloro-1-benzothiophene-3-carboxaldehyde
5-Chlorobenzo[b]thiophene-3-carboxaldehyde
CAS Number
16296-68-7
MDL Number
MFCD02677690
PubChem SID
162073516
PubChem CID
2798771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29527 external link Add to cart Please log in.
Data Source Data ID
PubChem 2798771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1658177  LogD (pH = 7.4) 3.1658177 
Log P 3.1658177  Molar Refractivity 50.7869 cm3
Polarizability 20.262823 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
119-121°C expand Show data source
Storage Warning
Irritant/Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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