CAS 105379-24-6 O-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylene)uronium Hexafluorophosphate (HCID 13685355)

Substructure search Find similar structures

Basic information

CAS: 105379-24-6
Standard SMILES: F[P-](F)(F)(F)(F)F.c1ccc2c(c1)nnn2OC(N1CCCC1)=[N+]1CCCC1
InChIKey: XKTRAGMCMJYRRN-UHFFFAOYSA-N
Molecular formula: C15H20F6N5OP
Average molar mass: 431.32 g/mol
Monoisotopic mass: 431.13096621

Names & identifiers

Preferred name: O-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylene)uronium Hexafluorophosphate
IUPAC: 1-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]benzotriazole hexafluorophosphate
English name: (Benzotriazol-1-yloxy)dipyrrolidinocarbenium hexafluorophosphate
Molecular formula: C15H20N5O.F6P
Molecular weight: 431.32

Names & synonyms

O-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylene)uronium hexafluorophosphateRefChem:855141628-483-9105379-24-6HBPyU(Benzotriazol-1-yloxy)dipyrrolidinocarbenium hexafluorophosphate(1H-Benzo[d][1,2,3]triazol-1-yl)(di(pyrrolidin-1-yl)methylene)oxonium hexafluorophosphate(V)MFCD180837371-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]benzotriazole;hexafluorophosphateHBPYU, O-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylene)uronium hexafluorophosphateCS-W0116241305334-25-1

Show more names

O-(Benzotriazol-1-yl)-N,N,NHBPyUO-(BenzoO-BENZOTRIAZOL-1-YL-N N N' N'-BIS(TETRA&O-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylenebenzotriazolyl-bis(tetramethylene)uronium fluorophosphateO-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylene)uronium(Benzotriazol-1-yloxy)dipyrrolidinocarbenium hexafluorophosp...HBPyU, (Benzotriazol-1-yloxy)dipyrrolidinocarbenium hexafluorophosphate

Properties

Computed structural properties

Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 10
Rotatable bonds: 3
Heavy atoms: 28
Formal charge: 0
Complexity: 441

Physicochemical properties

Melting point: 176 °C · 176 °C (dec.)(lit.)
storage temp.: 2 · 2-8°C
solubility: 0.1 g/mL, · acetonitrile: 0.1 g/mL, clear
form: Powder
color: White to off-white
Major Application: peptide synthesis
InChI: InChI=1S/C15H20N5O.F6P/c21-20-14-8-2-1-7-13(14)19(16-20)15(17-9-3-4-10-17)18-11-5-6-12-18;1-7(2,3,4,5)6/h1-2,7-8H,3-6,9-12H2;/q+1;-1
InChIKey: XKTRAGMCMJYRRN-UHFFFAOYSA-N
SMILES: [P+5]([F-])([F-])([F-])([F-])([F-])[F-].C(/N1CCCC1)(\N1CCCC1)=[N+]1\N=N(=O)C2C=CC=CC\1=2
UNSPSC Code: 12352101 · 12352101
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.