CAS 3607-17-8 (3-Bromopropyl)triphenylphosphonium bromide (HCID 2723862)

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Basic information

CAS: 3607-17-8
Standard SMILES: BrCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: ZAHUZZUGJRPGKW-UHFFFAOYSA-M
Molecular formula: C21H21Br2P
Average molar mass: 464.2 g/mol
Monoisotopic mass: 461.9747615

Overview

structure given in first source

Names & identifiers

Preferred name: (3-Bromopropyl)triphenylphosphonium bromide
IUPAC: 3-bromopropyl(triphenyl)phosphanium bromide
English name: (3-Bromopropyl)triphenylphosphonium bromide
Molecular formula: C21H21Br2P
Molecular weight: 464.17

Names & synonyms

(3-Bromopropyl)triphenylphosphonium bromide3607-17-83-(Bromopropyl)triphenylphosphoniumBrPTPPRefChem:570285222-770-93-Bromopropyltriphenylphosphonium BromideC21H21Br2PMFCD000118663-bromopropyl(triphenyl)phosphanium;bromide3-bromopropyl(triphenyl)phosphonium;bromide(3-BROMOPROPYL)TRIPHENYLPHOSPHONIUMBROMIDE

Show more names

3-bromopropyl(triphenyl)phosphaniumBROMOPROPYLTRIPHENYLPHOSPHONIUM BROMIDEbromo(3-bromopropyl)triphenylphosphorane(3-bromopropyl)triphenylphosphanium bromide(3-Bromopropyl) Triphenyl Phosphorus Bromide3-Bromopropyltriphenylphosphonium Bromide >

NSC84074Olopatadine Impurity 35(3-bromopropyl) triphenylphosphonium bromide(3-Bromo-propyl)-triphenyl-phosphonium bromideNSC 84074Bromo(3-bromopropyl)triphenylphosphorus(3-Bromopropyl)triphenylphosphonium Bromide; NSC 84074;Phosphonium, (3-bromopropyl)triphenyl-, bromide

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 6
Heavy atoms: 24
Formal charge: 0
Complexity: 279

Physicochemical properties

Melting point: 228 · 228-230 °C(lit.)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform, Methanol
form: solid
color: White
Sensitive: Hygroscopic
BRN: 6422974 · 6422974
InChI: InChI=1S/C21H21BrP.BrH/c22-17-10-18-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H/q+1;/p-1
InChIKey: ZAHUZZUGJRPGKW-UHFFFAOYSA-M
SMILES: [P+](CCCBr)(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[Br-]
CAS DataBase Reference: 3607 · 3607-17-8(CAS DataBase Reference)
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

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 45 reports by companies from 5 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29319090
risk_code: 36/37/38-21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-36/37
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesReactant involved in:Synthesis of functionalized polyurethanes using cationic ring-opening polymerization and click chemistrySemipinacol rearrangement and direct arylationOlefination of benzaldehydesC-H activation / cycloisomerizationIntramolecular dehydrobrominationCycloisomerizations of bromodienes and enynes

Uses(3-Bromopropyl)triphenylphosphonium Bromide is used in rearrangement reactions of cyclic organic molecules and in organic synthesis.