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Home> Hot Product Listed Α   > α-Me-Phe(4-OCF3)-OH
67816-09-5 structure

α-Me-Phe(4-OCF3)-OH

Iupac Name:2-ethylhexanoate;lanthanum(3+)
CAS No.:67816-09-5
Molecular Weight:568.523
Molecular Formula:C29H33N7O4 (isomer)
Names and Identifiers
Synonyms

(S)-2-Amino-2-methyl-3-(4-(trifluoromethoxy)phenyl)propanoic acid (S)-α-Methyl-4-Trifluoromethoxyphenylalaine Alpha-Methyl-Phe(4-OCF3)-OH Fmoc-L-(4-OCF3)-alfa-Me-Phe-OH

Inchi
InChI=1S/3C8H16O2.La/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
InChkey
PPNFILUQDVDXDA-UHFFFAOYSA-K
Canonical Smiles
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[La+3]
Safety and Handling
HazardClass
3
PackingGroup
II
Transport
UN1208
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 67816-09-5 EC: α-Me-Phe(4-OCF3)-OH ·ECHA C&L Inventory for CAS: CAS: 67816-09-5 EC: α-Me-Phe(4-OCF3)-OH
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H304 May be fatal if swallowed and enters airways

H315 Causes skin irritation

H336 May cause drowsiness or dizziness

H373 May cause damage to organs through prolonged or repeated exposure

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:568.523g/mol
  • Molecular Formula:C29H33N7O4
  • Compound Is Canonicalized:True
  • Exact Mass:568.228
  • Monoisotopic Mass:568.228
  • Complexity:93.9
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:120A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:4
  • CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCAgAACCAAAAAAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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