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H-THR(TBU)-PNA structure
H-THR(TBU)-PNA structure

H-THR(TBU)-PNA

Iupac Name:azanium;chloride
CAS No.: 12125-02-9
Molecular Weight:53.489
Modify Date.: 2022-02-11 09:34
1. Names and Identifiers
1.1 Name
H-THR(TBU)-PNA
1.2 Synonyms

(S)-2-AMINO-3-T-BUTYL-3-OXYBUTANOIC ACID P-NITROANILIDE Butanamide, 2-amino-3-(1,1-dimethylethoxy)-N-(4-nitrophenyl)-, (2S,3R)- H-THR(TBU)-PNA O-T-BUTYL-L-THREONINE P-NITROANILIDE T-BUTYL-L-THREONINE 4-NITROANILIDE THREONINE(TBU)-PNA

1.3 CAS No.
12125-02-9
1.4 CID
25517
1.5 Molecular Formula
C7H5ClO2S (isomer)
1.6 Inchi
InChI=1S/ClH.H3N/h1H;1H3
1.7 InChkey
NLXLAEXVIDQMFP-UHFFFAOYSA-N
1.8 Canonical Smiles
[NH4+].[Cl-]
1.9 Isomers Smiles
[NH4+].[Cl-]
2. Properties
3.1 Melting point
340-341℃
3.1 Refractive index
1.642
3.1 Vapour pressure
1 mm Hg ( 160.4 °C)
3.1 Precise Quality
53.00320
3.1 PSA
0.00000
3.1 logP
1.17820
3.1 StorageTemp
-15°C
3. Safety and Handling
4.1 Risk Statements
R22;R36
4.1 Safety Statements
S22
4.1 Packing Group
Z01
4.1 Hazard Class
9
4.1 RIDADR
UN 9085
4.1 WGK Germany
1
4.1 RTECS
BP4550000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 53.489g/mol
  • Molecular Formula: C7H5ClO2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 53.0032268
  • Monoisotopic Mass: 53.0032268
  • Complexity: 0
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 1
  • Heavy Atom Count: 2
  • 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: AAADcYACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Ammonium chloride is a highly soluble salt and is easily made from hydrochloric acid and ammonia. The main uses of ammonium chloride (~ 90%) are to produce fertilisers such as chloroammonium phosphate. It also has other uses as flux in preparing metals to be coated, galvanized or soldered. A quick ...
  • First, I would filter it to get rid of the soil. Second, I would boil the solution to drive of the NH3 and HCl. Ammonium chloride is just a 1:1 mix of NH3 and HCl and easily dissociates back to these two compounds with heat. Further, they are both gases. You can determine if you have driven off the...
  • Ammonium chloride is a very very weak acid. Its Ka is 5.6 x 10–10. This indicates that the hydrolysis of the ion really does not happen. The equilibrium reaction for the hydrolysis looks like this: NH4+ + H2O = NH3 + H3O+ Almost none of the NH4+ ions produce H3O+ ions. That said, we can have some ...
  • Ammonium chloride is not totally dissimilar to sodium chloride, table salt. But apparently it is used to create long-range rockets and explosives: Israel says it foiled shipment of ammonium chloride into Gaza This isn't something you'd normally consider using for a hobby (even if you were fortunate...
8. Realated Product Infomation