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| CAS No.: | 1530-45-6 |
|---|---|
| Name: | (Carbethoxymethyl)triphenylphosphonium bromide |
| Molecular Structure: | |
|
|
|
| Formula: | C22H22BrO2P |
| Molecular Weight: | 429.293 |
| Synonyms: | (Carboxymethyl)triphenylphosphoniumbromide ethyl ester (6CI,7CI);(2-Ethoxy-2-oxoethyl)(triphenyl)phosphonium bromide;Carboethoxymethyltriphenylphosphonium bromide;Ethoxycarbonylmethyltriphenylphosphoniumbromide;NSC 60450; |
| EINECS: | 216-230-1 |
| Melting Point: | 145-150 °C (dec.)(lit.) |
| Solubility: | It is soluble in water. |
| Appearance: | white or pale yellow powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-24/25 |
| PSA: | 39.89000 |
| LogP: | 0.54760 |
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Chemistry
Molecular Structure of (Carbethoxymethyl)triphenylphosphonium bromide (CAS NO.1530-45-6):
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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: 
Xi
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.