Basic information
- CAS
17814-85-6- Standard SMILES
O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]- InChIKey
MLOSJPZSZWUDSK-UHFFFAOYSA-N- Molecular formula
- C23H24BrO2P
- Average molar mass
- 443.3 g/mol
- Monoisotopic mass
- 442.06972874
Names & identifiers
- Preferred name
- (4-Carboxybutyl)triphenylphosphonium bromide
- IUPAC
- 4-carboxybutyl(triphenyl)phosphanium bromide
- English name
- (4-Carboxybutyl)triphenylphosphonium bromide
- Molecular formula
- C23H24BrO2P
- Molecular weight
- 443.31
Names & synonyms
(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)
Show more names
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
Database identifiers
- CAS
17814-85-6
Properties
Computed structural properties
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 372
Physicochemical properties
- Melting point
- 204 · 204-207 °C(lit.)
- Boiling point
- 324.7 · 324.7-327.4℃ at 101.93-102.15kPa
- Density
- 1.371 at · 1.371 at 20℃
- bulk density
- 360 · 360-400kg/m3
- vapor pressure
- 0 Pa · 0Pa at 25℃
- Flash point
- 195 ° · 195°(383°F)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- DMSO, Methanol, Water
- form
- solid
- color
- White to Off-White
- Water Solubility
- Soluble in ethanol, methanol and soluble water. Insoluble in toluene and hexane.
- Sensitive
- Hygroscopic
- 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
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
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.
Hazard information
Regulatory Information
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%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3278
- hs_code
- 29310095
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Chemistry & industry
Applications
Usessuzuki reaction
Uses(4-Carboxybutyl)triphenylphosphonium Bromide (cas# 17814-85-6) is a compound useful in organic synthesis.
UsesUsed as a platform for delivery of pro-apoptotic peptides into the mitochondria of tumor cellsReactant for preparation of:Ring skeletons via ring closing metathesis and double bond migration ring closing metathesis reactionsMethyl alkenyl quinolones as antimycobacterial agentsProstaglandins and their drug analogs via Gold-catalyzed Meyer-Schuster rearrangementDiphenylmethylpiperazines as N-type calcium channel blockers as potential therapeutic agentsFolate receptor-specific glycinamide ribonucleotide formyltransferase (GARFTase) inhibitors with antitumor activityCycloalkylidene alkanols with antileishmanial activity, via Wittig reaction
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司
Related reactions
104 records
Compound notes
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