Sodium Phenoxide Trihydrate

HCID 23681143CAS 156150-40-2

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Basic information

Standard SMILES: O.O.O.[Na+].[O-]c1ccccc1
InChIKey: QAJGUMORHHJFNJ-UHFFFAOYSA-M
Molecular formula: C6H11NaO4
Average molar mass: 170.14 g/mol
Monoisotopic mass: 170.05550311

Names & identifiers

Preferred name: Sodium Phenoxide Trihydrate
IUPAC: sodium;phenoxide;trihydrate
English name: SODIUM PHENOLATE TRIHYDRATE
Molecular formula: C6H11NaO4
Molecular weight: 170.14

Names & synonyms

Sodium phenoxide trihydrateRefChem:887799683-646-1SODIUM PHENOLATE TRIHYDRATE156150-40-2sodium;phenoxide;trihydrateSodium Salt Phenol Hydrate (1:1:3); Phenol Sodium Salt Trihydrate;NaOPh trihydratePhONa trihydratesodium phenoxide tri-hydratePhenol sodium salt trihydrateSCHEMBL2076600

Show more names

SodiuM phenolatSodium phenoxide AldrichCPRSodium phenoxide trihydrate 99%Phenol, sodiuM salt,hydrate (1:1:3)SODIUM PHENOLATE TRIHYDRATE FOR SYNTHESISodium phenolate trihydrate for synthesisSodium phenoxide trihydrate,Sodium phenolate

DTXSID00635573Sodium phenolate trihydrate, 99%Sodium phenoxide--water (1/1/3)AKOS025294605AS-93708CS-0447276F770333

Database identifiers

CAS: 156150-40-2
PubChem CID: 23681143
DTXSID: DTXSID00635573
EC Number: 683-646-1

Properties

Computed structural properties

Topological polar surface area: 26.1 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 50.5

Physicochemical properties

Melting point: 61 · 61-64 °C(lit.)
storage temp.: 30 °C · Store below +30°C.
solubility: soluble in Methanol, Water
form: solid
InChI: InChI=1S/C6H6O.Na.3H2O/c7-6-4-2-1-3-5-6;;;;/h1-5,7H;;3*1H2/q;+1;;;/p-1
InChIKey: QAJGUMORHHJFNJ-UHFFFAOYSA-M
SMILES: C1([O-])=CC=CC=C1.O.O.O.[Na+]
UNSPSC Code: 12352107 · 12352107
NACRES: 23 · NA.23
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-28-36/37/39-45
RIDADR: 2905 · UN 2905 8/PG 3
WGK Germany: 3 · 3
HS Code: 2907 · 2907 11 00
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2905 8/PG 3
hs_code: 2907 11 00
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-28-36/37/39-45
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314
REACH Registrations: Active
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications

UsesSodium Phenoxide Trihydrate, is used in the synthesis of trialkylphosphonium salts as replacements for easily oxidizable trialkylphosphines. Also used in the aminocarbonylation of aryl chlorides at atmospheric pressure.