Benzoin Benzoate - CAS 1459-20-7
Catalog: |
BB073883 |
Product Name: |
Benzoin Benzoate |
CAS: |
1459-20-7 |
Synonyms: |
Desyl benzoate; benzoin benzoate; 2-Oxo-1,2-diphenylethyl benzoate; (2-oxo-1,2-diphenylethyl) benzoate; Ethanone, 2-(benzoyloxy)-1,2-diphenyl- |
IUPAC Name: | (2-oxo-1,2-diphenylethyl) benzoate |
Molecular Weight: | 316.35 |
Molecular Formula: | C21H16O3 |
Canonical SMILES: | C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3 |
InChI: | InChI=1S/C21H16O3/c22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)24-21(23)18-14-8-3-9-15-18/h1-15,20H |
InChI Key: | FGOSBCXOMBLILW-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P273, P301+P317, P330, P391, and P501 |
Signal Word: | Warning |
Complexity: | 413 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 316.109944368 |
Formal Charge: | 0 |
Heavy Atom Count: | 24 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 316.109944368 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 43.4Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.9 |
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