tris(prop-2-yn-1-yl)amine

• ChemBase ID: 147178
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C#CCN(CC#C)CC#C
• Canonical SMILES: C#CCN(CC#C)CC#C
• InChI: InChI=1S/C9H9N/c1-4-7-10(8-5-2)9-6-3/h1-3H,7-9H2
• InChIKey: ZHOBJWVNWMQMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(prop-2-yn-1-yl)amine
• IUPAC Traditional name: tripropynyl-amine
• Synonyms: Tripropargylamine; 三炔丙基胺

Database IDs

• CAS Number: 6921-29-5
• EC Number: 230-038-5
• MDL Number: MFCD00008577
• PubChem SID: 162241369; 24900535
• PubChem CID: 23351

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.34336483
• LogD (pH = 7.4): 0.79660594
• Log P: 0.8744186
• Molar Refractivity: 42.7287 cm^3
• Polarizability: 15.559029 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-85 °C/11 mmHg(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.927 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.484(lit.)

Safety Information

• RTECS: YK7660000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: (HC≡CCH2)3N

DETAILS

Sigma Aldrich - T84964

Packaging
5 g in glass bottle