Methyl 3,3,3-trifluoroalaninate structure

3D Mol Similar

Methyl 3,3,3-trifluoroalaninate

: Iupac Name：methyl 2-amino-3,3,3-trifluoropropanoate; CAS No.: 27240-44-4; Molecular Weight：157.09; Modify Date.: 2022-11-22 19:11

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1. Names and Identifiers

: 1.1 Name; Methyl 3,3,3-trifluoroalaninate; 1.2 Synonyms; 2,2,2-trifluoro-1-(5-methyl-2-thiophenyl)ethanone 3,3,3-Trifluoroalanine Methyl Ester 3,3,3-Trifluoro-DL-alanine methyl ester hydrochloride Dl-3,3,3-Trifluoroalanine,MethylEster,HclSalt dl-3,3,3-TrifluoroAlanineMethylesterHydrochloride methyl 2-amino-3,3,3-trifluoropropanoate METHYL 3,3,3-TRIFLUOROALANINATE Methyl2-amino-3,3,3-trifluoropropanoatehydrochloride; View all

1.3 CAS No.: 27240-44-4

1.4 CID: 14825459

1.5 Molecular Formula: C4H6F3NO2 (isomer)

1.6 Inchi: InChI=1S/C4H6F3NO2/c1-10-3(9)2(8)4(5,6)7/h2H,8H2,1H3

1.7 InChIkey: MPSBBPUJPYCDGC-UHFFFAOYSA-N

1.8 Canonical Smiles: COC(=O)C(C(F)(F)F)N

1.9 Isomers Smiles: COC(=O)C(C(F)(F)F)N

2. Properties

2.1 Density: 1.312

2.1 Melting point: 168-170°C

2.1 Boiling point: 20.8°Cat760mmHg

2.1 Refractive index: 1.362

2.1 Flash Point: °C

2.1 Precise Quality: 157.03500

2.1 PSA: 52.32000

2.1 logP: 0.74930

2.1 Solubility: 147.499 °C at 760 mmHg

2.2 pKa: 2.70±0.50(Predicted)

2.3 Water Solubility: 147.499 °C at 760 mmHg

3. Safety and Handling

3.1 Hazard Codes: T

3.1 Risk Statements: 36

3.1 Safety Statements: 22-24/25-26

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. 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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Synthesis Route

27240-44-4Total: 2 Synthesis Route

27240-49-9 1 Suppliers

27240-44-4 15 Suppliers

Literatures:
Burger, Klaus; Hoess, Eva; Gaa, Karl; Sewald, Norbert; Schierlinger, Christian Zeitschrift fuer Naturforschung, B: Chemical Sciences, 1991 , vol. 46, # 3 p. 361 - 384
Yield: ~95%

186581-53-3

17463-43-3 25 Suppliers

27240-44-4 15 Suppliers

Literatures:
Weygand,F. et al. Chemische Berichte, 1970 , vol. 103, # 6 p. 1655 - 1663
Yield: null

6. Precursor and Product

precursor:

186581-53-3

27240-49-9

17463-43-3

7. Computational chemical data

Molecular Weight: 157.09g/mol
Molecular Formula: C₄H₆F₃NO₂
Compound Is Canonicalized: True
XLogP3-AA: 0.4
Exact Mass: 157.03506292
Monoisotopic Mass: 157.03506292
Complexity: 133
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 52.3
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBiMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHwAQAAAACCjBgBYCCABABAAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Recommended Suppliers

Global15SuppliersView all >>

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Methyl 3,3,3-trifluoroalaninate

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Methyl 3,3,3-trifluoroalaninate

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2017/12/14

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Alanine,3,3,3-trifluoro-, methyl ester