(4-Carboxybutyl)triphenylphosphoniumbromid

(4-Carboxybutyl)triphenylphosphonium bromide

HCID 161236CAS 17814-85-6

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Grundinformationen

Standard-SMILES: O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: MLOSJPZSZWUDSK-UHFFFAOYSA-N
Summenformel: C23H24BrO2P
Durchschnittliche Molmasse: 443,3 g/mol
Monoisotopische Masse: 442,06972874

Namen und Bezeichner

Bevorzugter Name: (4-Carboxybutyl)triphenylphosphonium bromide
IUPAC: 4-carboxybutyl(triphenyl)phosphanium bromide
Lokaler Name: (4-Carboxybutyl)triphenylphosphoniumbromid
Englischer Name: (4-Carboxybutyl)triphenylphosphonium bromide
Summenformel: C23H24BrO2P
Molmasse: 443.31

Namen und Synonyme

(4-Carboxybutyl)triphenylphosphonium bromide17814-85-6Phosphonium, (4-carboxybutyl)triphenyl-, bromideDTXSID6057669NSC 147756EINECS 241-782-5DTXCID7031458RefChem:69466241-782-5Tafluprost Impurity 74-carboxybutyl(triphenyl)phosphanium;bromidePhosphonium, (4-carboxybutyl)triphenyl-, bromide (1:1)

Weitere Namen anzeigen

CBT(4-Carboxybut(4-CarboxybutyLLatanoprost Impurity 20Alprostadil Impurity 17Rivastigmine Impurity 58Tafluprost Impurity 9 Bromide(4-Carboxybutyl)triphenylphosp

4-Carboxybutyl triphenylphosphonium bromideMFCD00011906NSC-1477565-(TRIPHENYLPHOSPHONIO)PENTANOIC ACID BROMIDESCHEMBL1634524-(Carboxybutyl)triphenylphosphonium BromideCARBOXYBUTYLTRIPHENYLPHOSPHONIUM BROMIDENSC147756

Datenbank-Bezeichner

CAS: 17814-85-6
PubChem CID: 161236
DTXSID: DTXSID6057669
ChEMBL: CHEMBL3250674
UNII: U574RP8CHR
EC Number: 241-782-5

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 8
Schwere Atome: 27
Formalladung: 0
Komplexität: 372

Physikochemische Eigenschaften

Schmelzpunkt: 204 · 204-207 °C(lit.)
Siedepunkt: 324.7 · 324.7-327.4℃ at 101.93-102.15kPa
Dichte: 1.371 at · 1.371 at 20℃
Dampfdruck: 0 Pa · 0Pa at 25℃
Flammpunkt: 195 ° · 195°(383°F)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: DMSO, Methanol, Water
Aggregatzustand: solid
Farbe: White to Off-White
Wasserlöslichkeit: Soluble in ethanol, methanol and soluble water. Insoluble in toluene and hexane.
BRN: 3586477 · 3586477
InChI: 1S/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H
InChIKey: KQJPHSBFOSLICV-UHFFFAOYSA-N
SMILES: [Br-].OC(=O)CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3
LogP: 0.146 · 0.146
CAS Datenbank: 17814 · 17814-85-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.9% (1 of 53) of reports.

Warning

H302 (13.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 20-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16755

4-Carboxylbutyltriphenylphosphonium bromide: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (13.2%)

Sicherheitsdaten

wgk: 3
ridadr: 3278
hs_code: 29310095
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1