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Home> Hot Product Listed P   > Phenol,3-[(2S)-2-aminopropyl]-
137352-75-1 structure

Phenol,3-[(2S)-2-aminopropyl]-

Iupac Name:2-methyl-3-pyrrol-1-ylaniline
CAS No.:137352-75-1
Molecular Weight:172.231
Molecular Formula:C14H11CLN2O2 (isomer)
Names and Identifiers
Synonyms

(a-S)-(+)-a-Methyl-m-tyramine (S)-3-(2-AMINOPROPYL)PHENOL d-a-Methyl-m-tyramine Gepefrine Gepefrine [inn] Phenol, m-(2-aminopropyl)-, (S)-(+)- (8CI) Phenol,3-(2-aminopropyl)-, (S)- Unii-V51rrx51vh

Inchi
InChI=1S/C11H12N2/c1-9-10(12)5-4-6-11(9)13-7-2-3-8-13/h2-8H,12H2,1H3
InChkey
OBJLTEKIKVHAMD-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C=CC=C1N)N2C=CC=C2
Properties
Melting Point
77-79°C
Boiling Point
464.1°Cat760mmHg
Vapour
0.000126mmHg at 25°C
Refractive Index
1.591
Flash Point
243.7°C
Safety and Handling
HazardClass
IRRITANT
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:172.231g/mol
  • Molecular Formula:C14H11CLN2O2
  • Compound Is Canonicalized:True
  • Exact Mass:172.1
  • Monoisotopic Mass:172.1
  • Complexity:164
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:31A^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: AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAAQAAAADAjBGgQ+wJNMEACg AjRnRACCgCAxAiAI2CA4ZJgIIOLA0dGEIAhgkADIyAcQgAAOAAAAAAQCAAAAAAAACAQAAAAAAAAA AA==
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