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2-(benzoyloxy)-N-benzyl-N-methylethanaminium chloride structure
2-(benzoyloxy)-N-benzyl-N-methylethanaminium chloride structure

2-(benzoyloxy)-N-benzyl-N-methylethanaminium chloride

Iupac Name:1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-one
CAS No.:52190-28-0
Molecular Weight:257.08066
1. Names and Identifiers
1.1 Name
2-(benzoyloxy)-N-benzyl-N-methylethanaminium chloride
1.2 Synonyms

2-benzoyloxyethyl-benzyl-methylazanium chloride AC1L2KXC benzoic acid, 2-(n-benzyl-n-methylamino)ethyl ester, hydrochloride

1.3 CAS No.
52190-28-0
1.4 CID
10467629
1.5 Molecular Formula
C28H20O2 (isomer)
1.6 Inchi
InChI=1S/C10H9BrO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3
1.7 InChkey
NTPQGLLTGPTOAA-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C(=O)C1=CC2=C(C=C1)OCO2)Br
1.9 Isomers Smiles
CC(C(=O)C1=CC2=C(C=C1)OCO2)Br
2. Properties
3.1 Boiling point
422.2°C at 760 mmHg
3.1 Flash Point
259.1°C
3.1 Precise Quality
255.97400
3.1 PSA
35.53000
3.1 logP
2.38140
3. Computational chemical data
  • Molecular Weight:257.08066g/mol
  • Molecular Formula:C28H20O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:255.97351
  • Monoisotopic Mass:255.97351
  • Complexity:231
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:35.5
  • Heavy Atom Count:14
  • 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
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