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35212-96-5 molecular structure
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methyl 5-chloro-1-benzothiophene-2-carboxylate

ChemBase ID: 43936
Molecular Formular: C10H7ClO2S
Molecular Mass: 226.67938
Monoisotopic Mass: 225.98552814
SMILES and InChIs

SMILES:
c1(sc2c(c1)cc(cc2)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1cc2c(s1)ccc(c2)Cl
InChI:
InChI=1S/C10H7ClO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3
InChIKey:
FEUIEMHKEHSOCU-UHFFFAOYSA-N

Cite this record

CBID:43936 http://www.chembase.cn/molecule-43936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-chloro-1-benzothiophene-2-carboxylate
IUPAC Traditional name
methyl 5-chloro-1-benzothiophene-2-carboxylate
Synonyms
Methyl 5-chlorobenzo[b]thiophene-2-carboxylate
Methyl 5-chloro-1-benzothiophene-2-carboxylate
CAS Number
35212-96-5
MDL Number
MFCD09027104
PubChem SID
162048699
PubChem CID
23340399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23340399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5892317  LogD (pH = 7.4) 3.5892317 
Log P 3.5892317  Molar Refractivity 56.0123 cm3
Polarizability 22.81301 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113 - 115 °C expand Show data source
113-115°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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