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34767-85-6 molecular structure
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methyl 4-(chloromethyl)thiophene-2-carboxylate

ChemBase ID: 33645
Molecular Formular: C7H7ClO2S
Molecular Mass: 190.64728
Monoisotopic Mass: 189.98552814
SMILES and InChIs

SMILES:
c1(scc(c1)CCl)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(cs1)CCl
InChI:
InChI=1S/C7H7ClO2S/c1-10-7(9)6-2-5(3-8)4-11-6/h2,4H,3H2,1H3
InChIKey:
QNMKOZMCIPWLDO-UHFFFAOYSA-N

Cite this record

CBID:33645 http://www.chembase.cn/molecule-33645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(chloromethyl)thiophene-2-carboxylate
IUPAC Traditional name
methyl 4-(chloromethyl)thiophene-2-carboxylate
Synonyms
Methyl 4-(chloromethyl)thiophene-2-carboxylate
CAS Number
34767-85-6
MDL Number
MFCD06739295
PubChem SID
160996952
PubChem CID
7174225

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4768462  LogD (pH = 7.4) 2.4768462 
Log P 2.4768462  Molar Refractivity 44.8401 cm3
Polarizability 17.19671 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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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