4-METHOXYBENZYLTRIPHENYLPHOSPHONIUM CHLO structure

3D Mol Similar

4-METHOXYBENZYLTRIPHENYLPHOSPHONIUM CHLO

: Iupac Name：(4-methoxyphenyl)methyl-triphenylphosphanium;chloride; CAS No.: 3462-97-3; Molecular Weight：418.895; Modify Date.: 2023-12-25 02:02; Introduction:
4-METHOXYBENZYLTRIPHENYLPHOSPHONIUM CHLO, with the chemical formula C27H25ClO2P and CAS registry number 3462-97-3, is a compound known for its use as a phase transfer catalyst in organic synthesis. This white solid, also referred to as 4-Methoxybenzyltriphenylphosphonium chloride, is characterized by its methoxybenzyl and triphenylphosphonium functional groups. It is commonly used to facilitate the transfer of ions between immiscible phases, enabling reactions to occur in a more efficient manner. 4-METHOXYBENZYLTRIPHENYLPHOSPHONIUM CHLO has been utilized in various applications, including the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals. Its ability to promote reactions in both aqueous and organic solvents makes it a valuable tool in the field of organic chemistry.
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1. Names and Identifiers

: 1.1 Name; 4-METHOXYBENZYLTRIPHENYLPHOSPHONIUM CHLO; 1.2 Synonyms; (4-METHOXYBENZYL)TRIPHENYLPHOSPHONIUM CHLORIDE (P-METHOXYBENZYL)TRIPHENYLPHOSPHONIUM CHLORIDE [(4-Methoxyphenyl)methyl]triphenylphosphonium Chloride

1.3 CAS No.: 3462-97-3

1.4 CID: 2773651

1.5 Molecular Formula: C26H24ClOP (isomer)

1.6 Inchi: InChI=1S/C26H24OP.ClH/c1-27-23-19-17-22(18-20-23)21-28(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1

1.7 InChIkey: YQXBNCFNXOFWLR-UHFFFAOYSA-M

1.8 Canonical Smiles: COc1ccc(cc1)C[P+](c2ccccc2)(c3ccccc3)c4ccccc4.[Cl-]

1.9 Isomers Smiles: COC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]

2. Properties

2.1 Melting point: 236-238°C

2.1 Appearance: Not Available

2.2 StorageTemp: Store below +30°C.

3. Safety and Handling

3.1 Risk Statements: 36/37/38

3.1 Safety Statements: 26-36

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

3462-97-3Total: 10 Synthesis Route

99-96-7 354 Suppliers

3462-97-3 24 Suppliers

Literatures:
Tetrahedron, , vol. 69, # 13 p. 2807 - 2815
Yield: ~%

105-13-5 261 Suppliers

3462-97-3 24 Suppliers

Literatures:
Tetrahedron, , vol. 69, # 13 p. 2807 - 2815
Yield: ~%

603-35-0 288 Suppliers

3462-97-3 24 Suppliers

Literatures:
Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , p. 3059 - 3064
Yield: ~%

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6. Other Information

6.0 BRN: 4173378

6.1 Chemical Properties: White powder

6.2 Uses: (4-Methoxybenzyl)triphenylphosphoniuM chloride is used in the synthesis of novel blood coagulation factor Xa inhibitors and various antiplatelet aggregation pharmaceuticals.

7. Computational chemical data

Molecular Weight: 418.895 g/mol
Molecular Formula: C₂₆H₂₄ClOP
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 418.1253301
Monoisotopic Mass: 418.1253301
Complexity: 392
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 9.2
Heavy Atom Count: 29
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADceB4IAIEAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAGggAAAAADASImAIyBoAABCCAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqAMCAkwBEIqAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==