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(1R)-2-Methyl-1-(2-propoxyphenyl)propan-1-amine structure
(1R)-2-Methyl-1-(2-propoxyphenyl)propan-1-amine structure

(1R)-2-Methyl-1-(2-propoxyphenyl)propan-1-amine

Iupac Name:5-[(3S)-dithiolan-3-yl]pentanoic acid
CAS No.:62-46-4
Molecular Weight:206.32600
1. Names and Identifiers
1.1 Name
(1R)-2-Methyl-1-(2-propoxyphenyl)propan-1-amine
1.2 Synonyms

(R)-2-METHYL-1-(2-PROPOXYPHENYL)PROPAN-1-AMINE 1213684-46-8

1.3 CAS No.
62-46-4
1.4 CID
864
1.5 Molecular Formula
C9H10F4N2O (isomer)
1.6 Inchi
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
1.7 InChkey
AGBQKNBQESQNJD-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CSSC1CCCCC(=O)O
1.9 Isomers Smiles
C1CSSC1CCCCC(=O)O
2. Properties
2.1 Melting Point
48-52°C(lit.)
2.2 Vapour
3.07E-06mmHg at 25°C
2.3 Refractive Index
-114 ° (C=1, EtOH)
3. Safety and Handling
3.1 Risk Statements
R22
3.2 Safety Statements
S24/25
4. 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

5. Computational chemical data
  • Molecular Weight:206.32600g/mol
  • Molecular Formula:C9H10F4N2O
  • Compound Is Canonicalized:True
  • Exact Mass:206.044
  • Monoisotopic Mass:206.044
  • Complexity:150
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:87.9A^2
  • Heavy Atom Count:12
  • 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: AAADccBwMABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACEwACACAAAAgAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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