prop-2-yn-1-amine

• ChemBase ID: 104557
• Molecular Formular: C3H5N
• Molecular Mass: 55.0785
• Monoisotopic Mass: 55.04219917
• SMILES: NCC#C
• Canonical SMILES: NCC#C
• InChI: InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2
• InChIKey: JKANAVGODYYCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-amine
• IUPAC Traditional name: 2-propynylamine
• Synonyms: 2-Propynylamine; 3-Amino-1-propyne; Propargylamine; 2-Propyn-1-amine; 2-Propyn-1-thiol; PROPARGYLAMINE; prop-2-yn-1-amine; 2-PropynylaMine; 2-丙炔胺; 3-氨基-1-丙炔; 炔丙基胺

Database IDs

• CAS Number: 2450-71-7
• EC Number: 219-513-8
• MDL Number: MFCD00008198
• Beilstein Number: 773681
• PubChem SID: 24887906; 24898592; 162091598
• PubChem CID: 239041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.2960982
• LogD (pH = 7.4): -1.9670719
• Log P: -0.39737582
• Molar Refractivity: 17.499 cm^3
• Polarizability: 6.692963 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83 °C(lit.); 83°C
• Flash Point: 3.8°C; 42.8 °F; 6 °C
• Density: 0.803 g/ml; 0.86 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449; n20/D 1.449(lit.)

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen
• RTECS: UK5250000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 2; II
• Australian Hazchem: 3WE
• Risk Statements: 11-22-24-34; R:11-22-27
• Safety Statements: 16-26-33-36/37/39-45; S:16-28-29-36/37/39-45
• EU Classification: FT1
• EU Hazard Identification Number: 6.1A
• Emergency Response Guidebook(ERG) Number: 131
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H310-H314
• GHS Precautionary statements: P210-P280-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Contains: ≤2.5% water
• Linear Formula: HC≡CCH2NH2

DETAILS

Sigma Aldrich - P50900

Application
Synthesis of a chiral, fluorescent macrocycle by 1,3-dipolar cycloaddition of propargyl amides of carbohydrate-linked amino acids and 9,10-bis(azidomethyl)anthracene.1
Packaging
1, 5 g in glass bottle
25 g in ampule