Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
[2-(3-iodo-propionyloxy)-propyl]-trimethyl-ammonium; iodide|[2-(3-Jod-propionyloxy)-propyl]-trimethyl-ammonium; Jodid structure
[2-(3-iodo-propionyloxy)-propyl]-trimethyl-ammonium; iodide|[2-(3-Jod-propionyloxy)-propyl]-trimethyl-ammonium; Jodid structure

[2-(3-iodo-propionyloxy)-propyl]-trimethyl-ammonium; iodide|[2-(3-Jod-propionyloxy)-propyl]-trimethyl-ammonium; Jodid

Iupac Name:sodium benzoate
CAS No.: 532-32-1
Molecular Weight:144.10317
Modify Date.: 2022-03-08 10:29
1. Names and Identifiers
1.1 Name
[2-(3-iodo-propionyloxy)-propyl]-trimethyl-ammonium; iodide|[2-(3-Jod-propionyloxy)-propyl]-trimethyl-ammonium; Jodid
1.2 CAS No.
532-32-1
1.3 CID
517055
1.4 Molecular Formula
C11H16OSi (isomer)
1.5 Inchi
InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
1.6 InChkey
WXMKPNITSTVMEF-UHFFFAOYSA-M
1.7 Canonical Smiles
C1=CC=C(C=C1)C(=O)[O-].[Na+]
1.8 Isomers Smiles
C1=CC=C(C=C1)C(=O)[O-].[Na+]
2. Properties
3.1 Melting point
>300 °C(lit.)
3.1 Vapour pressure
2.9X10-12 mm Hg at 25 deg C (est)
3.1 Precise Quality
144.01900
3.1 PSA
40.13000
3.1 logP
0.05010
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Hazard Declaration
H319
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
DH6650000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 144.10317g/mol
  • Molecular Formula: C11H16OSi
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 144.01872368
  • Monoisotopic Mass: 144.01872368
  • Complexity: 108
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 40.1
  • Heavy Atom Count: 10
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADcYBgMCAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACAmAAwCIAAAACIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAMQAkwAEIiYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Sodium benzoate though it is a salt, due to its organic nature ( or being an organic compound ) , dissolves in cyclohexane.
  • It is possible that you could add methyllithium directly to sodium benzoate and obtain acetophenone after hydrolysis. There are two possible issues with this approach. (1) The solubility of sodium benzoate may be too low for efficient reaction even in solvent THF. (2) The stability of mixed dianion...
  • Firstly, sodium benzoate heat with sodium hydroxide (or sodium lime) to form benzene. The reaction is known as the Dumas reaction. Then, benzene reacts with an excess of chlorine in the presence of cold anhydrous AlCl₃ catalyst in dark to form benzene hexachloride (IUPAC name: hexachlorobenzene). T...
  • sodium benezoate is a kind of preservative and when it reacts with soda lime the following decarboxylation reaction takes place resulting in formation of benzene and sodium carbonate.
8. Realated Product Infomation