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2090-05-3 molecular structure
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calcium dibenzoate

ChemBase ID: 110638
Molecular Formular: C14H10CaO4
Molecular Mass: 282.3048
Monoisotopic Mass: 282.02049978
SMILES and InChIs

SMILES:
[Ca+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1
Canonical SMILES:
[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[Ca+2]
InChI:
InChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
InChIKey:
NSQPPSOSXWOZNH-UHFFFAOYSA-L

Cite this record

CBID:110638 http://www.chembase.cn/molecule-110638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium dibenzoate
IUPAC Traditional name
calcium(2+) dibenzoate
calcium dibenzoate
Synonyms
CALCIUM BENZOATE
E213
Benzoic acid
calcium salt
CAS Number
2090-05-3
EC Number
218-235-4
PubChem SID
162090516
PubChem CID
62425
Chemspider ID
56210
Wikipedia Title
Calcium_benzoate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215785 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0752335  H Acceptors
H Donor LogD (pH = 5.5) 0.19342963 
LogD (pH = 7.4) -1.4835135  Log P 1.6308287 
Molar Refractivity 44.1513 cm3 Polarizability 12.569108 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
2.32 g/100 mL (0 °C)
2.72 g/100 mL (20 °C)
8.7 g/100 mL (100 °C) in water
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 05215785 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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