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23239-68-1 molecular structure
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calcium 3-benzylbenzene-1,2-dicarboxylate

ChemBase ID: 109243
Molecular Formular: C15H10CaO4
Molecular Mass: 294.3155
Monoisotopic Mass: 294.02049978
SMILES and InChIs

SMILES:
[Ca+2].[O-]C(=O)c1cccc(Cc2ccccc2)c1C(=O)[O-]
Canonical SMILES:
[O-]C(=O)c1c(cccc1C(=O)[O-])Cc1ccccc1.[Ca+2]
InChI:
InChI=1S/C15H12O4.Ca/c16-14(17)12-8-4-7-11(13(12)15(18)19)9-10-5-2-1-3-6-10;/h1-8H,9H2,(H,16,17)(H,18,19);/q;+2/p-2
InChIKey:
IZURBWOJHNILLF-UHFFFAOYSA-L

Cite this record

CBID:109243 http://www.chembase.cn/molecule-109243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium 3-benzylbenzene-1,2-dicarboxylate
IUPAC Traditional name
calcium(2+) 3-benzylphthalate
Synonyms
CALCIUM BENZYLPHTHALATE
CAS Number
23239-68-1
PubChem SID
162096249
PubChem CID
23619863

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05210323 external link Add to cart Please log in.
Data Source Data ID
PubChem 23619863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.799393  H Acceptors
H Donor LogD (pH = 5.5) 0.3719356 
LogD (pH = 7.4) -2.1295214  Log P 3.3802056 
Molar Refractivity 91.9818 cm3 Polarizability 26.173742 Å3
Polar Surface Area 80.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210323 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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