(3-(Ethoxycarbonyl)propyl)triphenylphosphonium Bromide

HCID 2773643

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Basic information

CAS: 50479-11-3
Standard SMILES: CCOC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: JPZMNVPVVYVXAD-UHFFFAOYSA-M
Molecular formula: C24H26BrO2P
Average molar mass: 457.3 g/mol
Monoisotopic mass: 456.08538

Names & identifiers

Preferred name: (3-(Ethoxycarbonyl)propyl)triphenylphosphonium Bromide
IUPAC: (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide
English name: [3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide
Molecular formula: C24H26BrO2P
Molecular weight: 457.34

Names & synonyms

[3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide(3-(Ethoxycarbonyl)propyl)triphenylphosphonium BromideRefChem:399668610-534-150479-11-3(4-ethoxy-4-oxobutyl)triphenylphosphonium bromideMFCD00274610(4-ethoxy-4-oxobutyl)-triphenylphosphanium;bromideNSC269919(4-Ethoxy-4-oxobutyl)triphenylphosphonium Bromide (1:1); 3-Carboethoxypropyltriphenylphosphonium Bromide; NSC 269919[3-(Ethoxycarbonyl)prop-1-yl]tris(phenyl)phosphonium bromideethoxycarbonylpropyltriphenylphosphonium bromide

Show more names

NSC 269919RARECHEM FH KO 0044(3-Ethoxycarbonyl-propyl)-triphenyl-phosphonium(3-(ethoxycarbonyl)propyl)triphenyl-phosphonium B3- (ethoxycarbonyl) propyl] triphenylphosphine bromide(3-Ethoxycarbonylpropyl)triphenylphosphoniumbromide,97%(4-ethoxy-4-oxobutyl)triphenyl-Phosphonium bromide (1:1)

(4-ethoxy-4-oxobutyl)-triphenylphosphanium,bromideSCHEMBL274167Phosphonium, (4-ethoxy-4-oxobutyl)triphenyl-, bromideDTXSID30964707JPZMNVPVVYVXAD-UHFFFAOYSA-MAKOS004903756NSC-269919BP-12772

Database identifiers

CAS: 50479-11-3
PubChem CID: 2773643
DTXSID: DTXSID30964707
EC Number: 610-534-1

Properties

Computed structural properties

Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 9
Heavy atoms: 28
Formal charge: 0
Complexity: 386

Physicochemical properties

Melting point: 165 · 165-167 °C(lit.)
storage temp.: Refrigerator (+4°C)
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
Stability: Hygroscopic
InChI: 1S/C24H26O2P.BrH/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,2,12,19-20H2,1H3;1H/q+1;/p-1
InChIKey: JPZMNVPVVYVXAD-UHFFFAOYSA-M
SMILES: [Br-].CCOC(=O)CCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3
UNSPSC Code: 12352108 · 12352108
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29310099 · 29310099
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.