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61397-56-6 molecular structure
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[(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate

ChemBase ID: 162971
Molecular Formular: C18H15BrCl2O4
Molecular Mass: 446.1193
Monoisotopic Mass: 443.95307632
SMILES and InChIs

SMILES:
C1O[C@@](O[C@H]1COC(=O)c1ccccc1)(c1ccc(cc1Cl)Cl)CBr
Canonical SMILES:
BrC[C@@]1(OC[C@@H](O1)COC(=O)c1ccccc1)c1ccc(cc1Cl)Cl
InChI:
InChI=1S/C18H15BrCl2O4/c19-11-18(15-7-6-13(20)8-16(15)21)24-10-14(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,14H,9-11H2/t14-,18-/m0/s1
InChIKey:
OXUPOIXSQGXRGF-KSSFIOAISA-N

Cite this record

CBID:162971 http://www.chembase.cn/molecule-162971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
IUPAC Traditional name
[(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
Synonyms
(2R,4R)-rel-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-methanol Benzoate
2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-methanol
cis-[2-Bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl Benzoate
CAS Number
61397-56-6
PubChem SID
162257106
PubChem CID
1390983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B685405 external link Add to cart
PubChem 1390983 external link
Data Source Data ID Price
TRC
B685405 external link Add to cart Please log in.
Data Source Data ID
PubChem 1390983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.1137466  LogD (pH = 7.4) 6.1137466 
Log P 6.1137466  Molar Refractivity 99.2657 cm3
Polarizability 38.955425 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
118-120°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B685405 external link
cis-[2-Bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl Benzoate is an intermediate in the preparation of antifungal agents such as Ketoconazole (K186000), Itraconazole (I937500) and Terconazole.

REFERENCES

REFERENCES

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  • • Heeres, J. et al.: J. Med. Chem., 26, 611 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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