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40180-05-0 molecular structure
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(2,3-dichloro-4-methoxyphenyl)(thiophen-2-yl)methanone

ChemBase ID: 167083
Molecular Formular: C12H8Cl2O2S
Molecular Mass: 287.16172
Monoisotopic Mass: 285.96220586
SMILES and InChIs

SMILES:
c1c(c(c(c(c1)OC)Cl)Cl)C(=O)c1sccc1
Canonical SMILES:
COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1
InChI:
InChI=1S/C12H8Cl2O2S/c1-16-8-5-4-7(10(13)11(8)14)12(15)9-3-2-6-17-9/h2-6H,1H3
InChIKey:
LPOFCDCHMSXJDK-UHFFFAOYSA-N

Cite this record

CBID:167083 http://www.chembase.cn/molecule-167083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3-dichloro-4-methoxyphenyl)(thiophen-2-yl)methanone
IUPAC Traditional name
(2,3-dichloro-4-methoxyphenyl)(thiophen-2-yl)methanone
Synonyms
2,3-Dichloro-4-methoxyphenyl 2-thienyl Ketone
(2,3-Dichloro-4-methoxyphenyl)-2-thienylmethanone
CAS Number
40180-05-0
PubChem SID
162261216
PubChem CID
13611465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D435120 external link Add to cart
PubChem 13611465 external link
Data Source Data ID Price
TRC
D435120 external link Add to cart Please log in.
Data Source Data ID
PubChem 13611465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3958983  LogD (pH = 7.4) 4.3958983 
Log P 4.3958983  Molar Refractivity 69.5962 cm3
Polarizability 27.041454 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale-Green Solid expand Show data source
Melting Point
103-105°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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