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2019-14-9

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Basic Information
CAS No.: 2019-14-9
Name: [2-[hydroxydiphenylacetoxy]ethyl]dimethyloctylammonium bromide
Molecular Structure:
Molecular Structure of 2019-14-9 ([2-[hydroxydiphenylacetoxy]ethyl]dimethyloctylammonium bromide)
Formula: C26H38 N O3 . Br
Molecular Weight: 492.56
Synonyms: (2-Hydroxyethyl)dimethyloctylammoniumbromide, benzilate (6CI,7CI); 1-Octanaminium,N-[2-[(hydroxydiphenylacetyl)oxy]ethyl]-N,N-dimethyl-, bromide (9CI); Ammonium,(2-hydroxyethyl)dimethyloctyl-, bromide, benzilate (8CI); Benzilic acid, esterwith (2-hydroxyethyl)dimethyloctylammonium bromide; N,N-Dimethyl-N-n-octyl-N-(b-diethyl benzilate)ammoniumbromide
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of NOx, NH3, and Br−.
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  • 1-Octanaminium,N-[2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl]-N,N-dimethyl-, bromide (1:1)

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    2019-14-9

    1-Octanaminium,N-[2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl]-N,N-dimethyl-, bromide (1:1)

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Chemistry

Molecule structure of Dimethyl(2-hydroxyethyl)octyl-ammonium bromide benzilate (CAS NO.2019-14-9) :

IUPAC Name: 2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-octylazanium bromide 
Molecular Weight: 492.48882 g/mol
Molecular Formula: C26H38BrNO3
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 14
Exact Mass: 491.203507
MonoIsotopic Mass: 491.203507
Topological Polar Surface Area: 46.5
Heavy Atom Count: 31
Complexity: 461
Canonical SMILES: CCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]
InChI: InChI=1S/C26H38NO3.BrH/c1-4-5-6-7-8-15-20-27(2,3)21-22-30-25(28)26(29,23-16-11-9-12-17-23)24-18-13-10-14-19-24;/h9-14,16-19,29H,4-8,15,20-22H2,1-3H3;1H/q+1;/p-1
InChIKey of Dimethyl(2-hydroxyethyl)octyl-ammonium bromide benzilate (CAS NO.2019-14-9) : JVFBRWHIOQXBFW-UHFFFAOYSA-M

Toxicity Data With Reference

1.    

orl-mus LD50:1150 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),225.
2.    

ipr-mus LD50:104 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),225.
3.    

scu-mus LD50:850 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),225.
4.    

ivn-mus LD50:17,500 µg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),225.

Safety Profile

Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of NOx, NH3, and Br−.

Specification

 Dimethyl(2-hydroxyethyl)octyl-ammonium bromide benzilate (CAS NO.2019-14-9) is also called (2-Benziloxyethyl) imethyloctylammonium bromide ; Benzilsaeure-dimethyl-octyl-ammonium-aethylester bromide ; Benzilsaeure-dimethyl-octyl-ammonium-aethylester bromide [German] ; (2-(Hydroxydiphenylacetoxy)ethyl)dimethyloctylammonium bromide ; Ammonium, dimethyl(2-hydroxyethyl)octyl-, bromide, benzilate .