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2-Pyrrolidinemethanamine,1-(3-methylphenyl)-, monohydrochloride, (S)- (9CI) structure
2-Pyrrolidinemethanamine,1-(3-methylphenyl)-, monohydrochloride, (S)- (9CI) structure

2-Pyrrolidinemethanamine,1-(3-methylphenyl)-, monohydrochloride, (S)- (9CI)

Iupac Name:methoxycyclododecane
CAS No.: 2986-54-1
Molecular Weight:198.35
Modify Date.: 2022-04-22 23:06
1. Names and Identifiers
1.1 Name
2-Pyrrolidinemethanamine,1-(3-methylphenyl)-, monohydrochloride, (S)- (9CI)
1.2 Synonyms

(S)(-)-1-(3-Methylphenyl)pyrrolidine-2-methylamine chlorhydrate (s)(-)-1-(3-methylphenyl)pyrrolidine-2-methylamine chlorhydrate [french] (s)-1-(3-methylphenyl)-2-pyrrolidinemethanamine monohydrochloride [(2s)-1-(3-methylphenyl)pyrrolidin-2-yl]methanamine hydrochloride 2-pyrrolidinemethanamine, 1-(3-methylphenyl)-, monohydrochloride, (s)- AC1MILD3

1.3 CAS No.
2986-54-1
1.4 CID
76334
1.5 Molecular Formula
C15H20Br2O2 (isomer)
1.6 Inchi
InChI=1S/C13H26O/c1-14-13-11-9-7-5-3-2-4-6-8-10-12-13/h13H,2-12H2,1H3
1.7 InChkey
WDSOYUINLRIGNV-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1CCCCCCCCCCC1
1.9 Isomers Smiles
COC1CCCCCCCCCCC1
2. Properties
3.1 Melting point
8 °C
3.1 Refractive index
1.4725-1.4745
3.1 Vapour pressure
0.0409mmHg at 25°C
3.1 Precise Quality
198.19800
3.1 PSA
9.23000
3.1 logP
4.30610
3. Safety and Handling
4.1 Risk Statements
R38
4.1 Safety Statements
safetyDesc
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 198.35g/mol
  • Molecular Formula: C15H20Br2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 198.198365449
  • Monoisotopic Mass: 198.198365449
  • Complexity: 110
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 9.2
  • Heavy Atom Count: 14
  • 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
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