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74444-83-0 molecular structure
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1,1-diethyl 2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate

ChemBase ID: 40073
Molecular Formular: C15H17ClO4
Molecular Mass: 296.74608
Monoisotopic Mass: 296.0815367
SMILES and InChIs

SMILES:
C1(C(C1)c1ccc(cc1)Cl)(C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1(CC1c1ccc(cc1)Cl)C(=O)OCC
InChI:
InChI=1S/C15H17ClO4/c1-3-19-13(17)15(14(18)20-4-2)9-12(15)10-5-7-11(16)8-6-10/h5-8,12H,3-4,9H2,1-2H3
InChIKey:
WHGBMFXPDCARTE-UHFFFAOYSA-N

Cite this record

CBID:40073 http://www.chembase.cn/molecule-40073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1-diethyl 2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
IUPAC Traditional name
1,1-diethyl 2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
Synonyms
Diethyl 2-(4-chlorophenyl)-1,1-cyclopropanedicarboxylate
CAS Number
74444-83-0
MDL Number
MFCD03090782
PubChem SID
162044836
PubChem CID
2763378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3344293  LogD (pH = 7.4) 3.3344293 
Log P 3.3344293  Molar Refractivity 74.7449 cm3
Polarizability 29.615969 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil 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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