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Home> Hot Product Listed A   > Alanine, N-methyl-N-(2-methyl-1-oxopropyl)-, methyl ester
69430-36-0 structure

Alanine, N-methyl-N-(2-methyl-1-oxopropyl)-, methyl ester

Iupac Name:2-bromo-2-chloroacetic acid
CAS No.:69430-36-0
Molecular Weight:173.39308
Molecular Formula:C12H24 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)
InChkey
GEHJBWKLJVFKPS-UHFFFAOYSA-N
Canonical Smiles
C(C(=O)O)(Cl)Br
Properties
Boiling Point
230°C at 760 mmHg
Refractive Index
n20/D 1.51(lit.)
Safety and Handling
Risk Statements
R34
Safety Statements
26-27-36/37/39-45
PackingGroup
III
Transport
UN 3265 8
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

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:173.39308g/mol
  • Molecular Formula:C12H24
  • Compound Is Canonicalized:True
  • Exact Mass:171.893
  • Monoisotopic Mass:171.893
  • Complexity:64.6
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:6
  • 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: AAADcQBAMAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgJACAABQAOAgEAACAAAAgAI AACQCAAAAAAAAAAAAAAAAQBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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