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555-32-8 molecular structure
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aluminium(3+) ion tribenzoate

ChemBase ID: 110532
Molecular Formular: C21H18AlO6
Molecular Mass: 393.345558
Monoisotopic Mass: 393.09187693
SMILES and InChIs

SMILES:
[AlH3+3].[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1
Canonical SMILES:
[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[AlH3+3]
InChI:
InChI=1S/3C7H6O2.Al/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3
InChIKey:
CSJKPFQJIDMSGF-UHFFFAOYSA-K

Cite this record

CBID:110532 http://www.chembase.cn/molecule-110532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
aluminium(3+) ion tribenzoate
IUPAC Traditional name
aluminium(3+) tribenzoate
Synonyms
ALUMINUM BENZOATE
CAS Number
555-32-8
EC Number
209-091-3
PubChem SID
162095884
PubChem CID
68387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215426 external link Add to cart Please log in.
Data Source Data ID
PubChem 68387 external link

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

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Flammable Flammable (F) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:15-17 expand Show data source
Safety Statements
S:7/8 expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215426 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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