Acetonyltriphenylphosphonium chloride
Basic information
- CAS
1235-21-8- Standard SMILES
CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]- InChIKey
XAMZZEBAJZJERT-UHFFFAOYSA-M- Molecular formula
- C21H20ClOP
- Average molar mass
- 354.8 g/mol
- Monoisotopic mass
- 354.09402957
Names & identifiers
- Preferred name
- Acetonyltriphenylphosphonium chloride
- IUPAC
- 2-oxopropyl(triphenyl)phosphanium chloride
- English name
- Acetonyltriphenylphosphonium chloride
- Molecular formula
- C21H20ClOP
- Molecular weight
- 354.81
Names & synonyms
Acetonyltriphenylphosphonium chloridePhosphonium, (2-oxopropyl)triphenyl-, chloride (1:1)RefChem:552418214-974-11235-21-8(2-oxopropyl)triphenylphosphonium chloride2-Oxopropyltriphenylphosphonium chlorideMFCD00011813Phosphonium, (2-oxopropyl)triphenyl-, chloridePhosphonium, acetonyltriphenyl-, chloride5WP8HJ7H8UAcetonyl triphenylphosphonium chloride
Show more names
AURORA KA-1148acetonyltriphenyl-phosphoniuchlorideOxopropyltriphenylphosphoniuM chloridAcetonyltriphenylphosphonium Chloride >Acetonyltriphenylphosphonium chloride,99%2-oxopropyl(triphenyl)phosphanium chlorideACETONYLTRIPHENYLPHOSPHONIUM CHLORIDE, 9 8%(2-OXOPROPYL)-TRIPHENYLPHOSPHONIUM CHLORIDE2-Oxopropyltriphenylphosphonium chloride 98%
2-oxopropyl(triphenyl)phosphanium;chlorideNSC-6741UNII-5WP8HJ7H8UWLN: 1V1PR&R&R &GAKOS015904016SY048587(2-Oxopropyl)(triphenyl)phosphanium chlorideD88412
Database identifiers
- CAS
1235-21-8- PubChem CID
- 196994
- DTXSID
DTXSID50924520- UNII
- 5WP8HJ7H8U
- EC Number
- 214-974-1
Properties
Computed structural properties
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Melting point
- 243 · 243-245 °C(lit.)
- storage temp.
- 30 °C · Store below +30°C.
- form
- solid
- color
- White to Light yellow to Light orange
- Water Solubility
- Soluble in hot water.
- Sensitive
- Hygroscopic
- InChI
- 1S/C21H20OP.ClH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1
- InChIKey
- XAMZZEBAJZJERT-UHFFFAOYSA-M
- CAS DataBase Reference
- 1235 · 1235-21-8(CAS DataBase Reference)
- FDA UNII
- 5 WP8HJ7H8U · 5WP8HJ7H8U
- UNSPSC Code
- 12352107 · 12352107
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 3
- wgk
- 3
- rtecs
- TA1841000
- hs_code
- 29319019
- Toxicity
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01535,
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-S24/25-S22-60-37-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesAcetonyltriphenylphosphonium chloride is used to investigate the antimycobacterial activities of Me alkenyl quinolones. It is used as a reactant for synthesis of unsaturated esters and ketones containing multiple aromatic and heteroaromatic rings using Suzuki coupling - Wittig olefination.
UsesUsed to investigate the antimycobacterial activities of Me alkenyl quinolonesReactant for synthesis of: Unsaturated esters and ketones containing multiple aromatic and heteroaromatic rings using Suzuki coupling - Wittig olefinationFused oxygen and nitrogen heterocycles via regioselective cyclocondensation Reactant for Wittig olefinations
Suppliers
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Related reactions
3 records
Compound notes
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