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58113-30-7 molecular structure
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1-[4-(3-chloropropoxy)-3-methoxyphenyl]ethan-1-one

ChemBase ID: 53726
Molecular Formular: C12H15ClO3
Molecular Mass: 242.6987
Monoisotopic Mass: 242.07097202
SMILES and InChIs

SMILES:
c1(cc(c(cc1)OCCCCl)OC)C(=O)C
Canonical SMILES:
ClCCCOc1ccc(cc1OC)C(=O)C
InChI:
InChI=1S/C12H15ClO3/c1-9(14)10-4-5-11(12(8-10)15-2)16-7-3-6-13/h4-5,8H,3,6-7H2,1-2H3
InChIKey:
RBBVSSYQKVBALO-UHFFFAOYSA-N

Cite this record

CBID:53726 http://www.chembase.cn/molecule-53726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(3-chloropropoxy)-3-methoxyphenyl]ethan-1-one
IUPAC Traditional name
1-[4-(3-chloropropoxy)-3-methoxyphenyl]ethanone
Synonyms
1-[4-(3-Chloropropoxy)-3-methoxyphenyl]ethan-1-one
1-[4-(3-Chloropropoxy)-3-methoxyphenyl]ethanone
3-(4-Acetyl-2-methoxyphenoxy)propyl Chloride
1-[4-(3-Chloropropoxy)-3-methoxyphenyl]ethanone
CAS Number
58113-30-7
MDL Number
MFCD05156572
PubChem SID
162058489
PubChem CID
7314264

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7314264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.142185  H Acceptors
H Donor LogD (pH = 5.5) 1.9400004 
LogD (pH = 7.4) 1.9400004  Log P 1.9400004 
Molar Refractivity 63.5959 cm3 Polarizability 24.627188 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
61 - 64 °C expand Show data source
61-64°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C379715 external link
Intermediate in the production of Iloperidone

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mutlib, A., et al.: J. Pharmacol. Exp. Ther., 286, 1285 (1995)
  • • Strupczewski, J., et al.: J. Med. Chem., 38, 1119 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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