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MFCD00215181 molecular structure
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3-[(2,4-dichlorophenyl)methoxy]thiophene-2-carboxylic acid

ChemBase ID: 40614
Molecular Formular: C12H8Cl2O3S
Molecular Mass: 303.16112
Monoisotopic Mass: 301.95712048
SMILES and InChIs

SMILES:
c1(c(ccs1)OCc1c(cc(cc1)Cl)Cl)C(=O)O
Canonical SMILES:
Clc1ccc(c(c1)Cl)COc1ccsc1C(=O)O
InChI:
InChI=1S/C12H8Cl2O3S/c13-8-2-1-7(9(14)5-8)6-17-10-3-4-18-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKey:
SVSXLWLNEZRAIY-UHFFFAOYSA-N

Cite this record

CBID:40614 http://www.chembase.cn/molecule-40614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2,4-dichlorophenyl)methoxy]thiophene-2-carboxylic acid
IUPAC Traditional name
3-[(2,4-dichlorophenyl)methoxy]thiophene-2-carboxylic acid
Synonyms
3-[(2,4-dichlorobenzyl)oxy]-2-thiophenecarboxylic acid
3-[(2,4-Dichlorobenzyl)oxy]-2-thiophene-carboxylic acid
MDL Number
MFCD00215181
PubChem SID
162045377
PubChem CID
2764221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0774403  H Acceptors
H Donor LogD (pH = 5.5) 2.8833117 
LogD (pH = 7.4) 1.205618  Log P 4.318601 
Molar Refractivity 70.8895 cm3 Polarizability 27.328802 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199 °C expand Show data source
199°C expand Show data source
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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