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(Carbethoxymethyl)triphenylphosphonium bromide

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Name (Carbethoxymethyl)triphenylphosphonium bromide EINECS 216-230-1
CAS No. 1530-45-6 Density
Solubility Melting Point 145-150 °C (dec.)(lit.)
Formula C22H22BrO2P Boiling Point
Molecular Weight 429.29 Flash Point
Transport Information Appearance white or pale yellow powder
Safety 26-36-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1530-45-6 (Phosphonium,(2-ethoxy-2-oxoethyl)triphenyl-, bromide (1:1)) Hazard Symbols IrritantXi
Synonyms

(Carboxymethyl)triphenylphosphoniumbromide ethyl ester (6CI,7CI);(2-Ethoxy-2-oxoethyl)(triphenyl)phosphonium bromide;Carboethoxymethyltriphenylphosphonium bromide;Ethoxycarbonylmethyltriphenylphosphoniumbromide;NSC 60450;

 

Chemistry

Molecular Structure of (Carbethoxymethyl)triphenylphosphonium bromide (CAS NO.1530-45-6):

IUPAC Name: (2-ethoxy-2-oxoethyl)-triphenylphosphanium bromide 
Empirical Formula: C22H22BrO2P
Molecular Weight: 429.2866
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 7
Polar Surface Area: 26.3 Å2
Melting point: 145-150 °C (dec.)(lit.)
Storage temp: 2-8°C
Sensitive: Hygroscopic
BRN: 3581273
InChI
InChI=1/C22H22O2P.BrH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
Smiles
[P+](CC(=O)OCC)(c1ccccc1)(c1ccccc1)c1ccccc1.[BrH-]
EINECS: 216-230-1
Product Categories: Phosphonium Compounds; Synthetic Organic Chemistry; Wittig & Horner-Emmons Reaction; Wittig Reaction; C-C Bond Formation; Olefination; Wittig Reagents

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 25mg/kg (25mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#12281,

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing. 
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: TA2299500
F: 9
HS Code: 29310095

Specification

  (Carbethoxymethyl)triphenylphosphonium bromide , with CAS number of 1530-45-6, can be called Carbethoxymethylenetriphenylphosphonium bromide . It is a white crystalline powder.

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