CAS 23308-83-0 (2-Nitrobenzyl)triphenylphosphonium bromide (HCID 10885283)

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Basic information

CAS: 23308-83-0
Standard SMILES: O=[N+]([O-])c1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: ATURWXASWONPRT-UHFFFAOYSA-M
Molecular formula: C25H21BrNO2P
Average molar mass: 478.3 g/mol
Monoisotopic mass: 477.04932764

Names & identifiers

Preferred name: (2-Nitrobenzyl)triphenylphosphonium bromide
IUPAC: (2-nitrophenyl)methyl-triphenylphosphanium bromide
English name: (2-Nitrobenzyl)triphenylphosphonium bromide monohydrate
Molecular formula: C25H21BrNO2P
Molecular weight: 478.33

Names & synonyms

(2-Nitrobenzyl)triphenylphosphonium bromide23308-83-0Phosphonium, [(2-nitrophenyl)methyl]triphenyl-, bromide (1:1)MFCD00051897(2-nitrophenyl)methyl-triphenylphosphanium;bromide(2-Nitrobenzyl)triphenylphosphoniumbromide(2-NITRO-BENZYL)-TRIPHENYL-PHOSPHONIUM, BROMIDESCHEMBL2546696DTXSID20447054ATURWXASWONPRT-UHFFFAOYSA-MNSC226219AKOS005068019

Show more names

(2-Nitrobenzyl)triphenylphosphonium Brmide(2-NITROBENZYL)TRIPHENYLPHOSPHONIUM BROMIDE HYDRATE(2-Nitrobenzyl)triphenylphosphonium bromide - [N89011](2-Nitrobenzyl)triphenylphosphonium bromide monohydrate(2-NITROBENZYL)TRIPHENYLPHOSPHONIUM BROMIDE MONOHYDRATE, 98+

(2-Nitrobenzyl)triphenylphosphoniumbromAB86694NSC-226219(2-nitrophenyl)methyl-triphenylphosphanium2-nitro-benzyltriphenylphosphonium bromideSY122797DB-007964CS-0037645

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 30
Formal charge: 0
Complexity: 470

Physicochemical properties

Melting point: 238 · 238-240°C
storage temp.: 2 · Storage temp. 2-8°C
Appearance: Off-white to light yellow Solid
BRN: 4086172 · 4086172
InChI: InChI=1S/C25H21NO2P.BrH/c27-26(28)25-19-11-10-12-21(25)20-29(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-19H,20H2;1H/q+1;/p-1
InChIKey: ATURWXASWONPRT-UHFFFAOYSA-M
SMILES: [P+](C1C=CC=CC=1)(C1C=CC=CC=1)(C1C=CC=CC=1)CC1C=CC=CC=1N(=O)=O.[Br-]
CAS DataBase Reference: 23308 · 23308-83-0
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36

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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.