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Home> Hot Product Listed M   > methanone, (3,4-dimethoxyphenyl)-2-pyrrolidinyl
16732-75-5 structure

methanone, (3,4-dimethoxyphenyl)-2-pyrrolidinyl

Iupac Name:6-chloro-1H-indole-2-carboxylic acid
CAS No.:16732-75-5
Molecular Weight:195.602
Molecular Formula:C13H19NO2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C9H6ClNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)
InChkey
BKPSJOSKWKTWAG-UHFFFAOYSA-N
Canonical Smiles
C1=CC2=C(C=C1Cl)NC(=C2)C(=O)O
Properties
Vapour
7.12E-09mmHg at 25°C
Refractive Index
1.728
HS Code
29339900
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
HazardClass
IRRITANT
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:195.602g/mol
  • Molecular Formula:C13H19NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:195.009
  • Monoisotopic Mass:195.009
  • Complexity:222
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:53.1A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • 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: AAADcYByMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgIQCAAADAqBniAwyPLJkgCo AyTyTASCgCAnByAImSGwbtgKJvLBl7GEcQhk0AHY2YeY2aGeBAAAAAICAAAIAAAABAQAAAAAAAAA AA==
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