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Sodium Phenoxide Trihydrate

CAT: 0572-TRC-S667000-50GSize: 50 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-S667000-50GSize:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
156150-40-2
Synonyms
Sodium Salt Phenol Hydrate (1:1:3); Phenol Sodium Salt Trihydrate;
Hazard Statement
Causes severe skin burns and eye damage; UN number: UN2905; Packing Group: III
Smiles
O.O.O.[Na+].[O-]c1ccccc1
Molecular Formula
C6H5NaO.3[H2O]
Molecular Weight
170.14
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Sodium Phenoxide Trihydrate
CAS Number156150-40-2
PubChem CID23681143
IUPAC Namesodium;phenoxide;trihydrate
Molecular FormulaC6H11NaO4
Molecular Weight170.14
Topological Polar Surface Area26.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity50
SMILES
C1=CC=C(C=C1)[O-].O.O.O.[Na+]
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
Chemical Structure
2D Structure
2D structure of Sodium Phenoxide Trihydrate
CAS: 156150-40-2
CID: 23681143
Formula: C6H11NaO4
MW: 170.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight170.14
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass170.05550311
Monoisotopic Mass170.05550311
Topological Polar Surface Area26.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity50.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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