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Home> Hot Product Listed 3   > 3-benzoyl-3-[(2-chlorobenzoyl)oxy]-1-methylpiperidinium chloride
348-67-4 structure

3-benzoyl-3-[(2-chlorobenzoyl)oxy]-1-methylpiperidinium chloride

Iupac Name:(2R)-2-amino-4-methylsulfanylbutanoic acid
CAS No.:348-67-4
EINECS(EC#): 212-767-0
Molecular Weight:149.208
Molecular Formula:C9H14O2 (isomer)
Names and Identifiers
Synonyms

(+-)-1-Methyl-3-benzoyl-3-(o-chlorobenzoyloxy)piperidine hydrochloride (3-benzoyl-1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride AC1L1VT9 Benzoic acid, o-chloro-, ester with 3-hydroxy-1-methyl-3-piperidyl phenyl ketone hydrochloride, (+-)- Benzoic acid, o-chloro-, ester with 3-hydroxy-1-methyl-3-piperidyl phenyl ketone, monohydrochloride, (+-)- LS-36477

Inchi
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
InChkey
FFEARJCKVFRZRR-SCSAIBSYSA-N
Canonical Smiles
CSCCC(C(=O)O)N
Properties
Density
1.4
Melting Point
273-275℃
Boiling Point
488.6°C at 760 mmHg
Refractive Index
1.53
Alpha
-24 o (C=8, 6N HCL)
Safety and Handling
Risk Statements
R33
Safety Statements
S22;S24/25
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:149.208g/mol
  • Molecular Formula:C9H14O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.9
  • Exact Mass:149.051
  • Monoisotopic Mass:149.051
  • Complexity:97
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:88.6A^2
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggI AACQCAAAAAAAABAAAIGAAAACABAgAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Fax:86-571-87396431
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