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14006-54-3 molecular structure
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3-chloro-1-benzothiophene-2-carbaldehyde

ChemBase ID: 249459
Molecular Formular: C9H5ClOS
Molecular Mass: 196.6534
Monoisotopic Mass: 195.97496346
SMILES and InChIs

SMILES:
c1(c(c2c(s1)cccc2)Cl)C=O
Canonical SMILES:
O=Cc1sc2c(c1Cl)cccc2
InChI:
InChI=1S/C9H5ClOS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-5H
InChIKey:
UFTPKLPCVLXBQY-UHFFFAOYSA-N

Cite this record

CBID:249459 http://www.chembase.cn/molecule-249459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1-benzothiophene-2-carbaldehyde
IUPAC Traditional name
3-chloro-1-benzothiophene-2-carbaldehyde
Synonyms
3-chloro-1-benzothiophene-2-carbaldehyde
CAS Number
14006-54-3
MDL Number
MFCD00489051
PubChem SID
164305369
PubChem CID
818121

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 818121 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.298257  LogD (pH = 7.4) 3.298257 
Log P 3.298257  Molar Refractivity 50.571 cm3
Polarizability 20.302187 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
104 - 106°C expand Show data source
Hydrophobicity(logP)
3.483 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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