but-3-yn-1-amine

• ChemBase ID: 117096
• Molecular Formular: C4H7N
• Molecular Mass: 69.10508
• Monoisotopic Mass: 69.05784923
• SMILES: C(#C)CCN
• Canonical SMILES: NCCC#C
• InChI: InChI=1S/C4H7N/c1-2-3-4-5/h1H,3-5H2
• InChIKey: XSBPYGDBXQXSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-1-amine
• IUPAC Traditional name: but-3-yn-1-amine
• Synonyms: but-3-yn-1-amine hydrochloride; 3-Butyn-1-amine; 3-Butynylamine; 4-Amino-1-butyne; 1-Amino-3-butyne; 3-丁炔-1-胺; 3-丁炔胺; 4-氨基-1-丁炔; 1-氨基-3-丁炔

Database IDs

• CAS Number: 88211-50-1; 14044-63-4
• MDL Number: MFCD06658391; MFCD09997741
• PubChem SID: 162102129
• PubChem CID: 10034574

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.1225173
• LogD (pH = 7.4): -2.4790318
• Log P: -0.10871462
• Molar Refractivity: 22.254 cm^3
• Polarizability: 8.539584 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-103 °C
• Flash Point: 10 °C; 50 °F
• Density: 0.844 g/mL at 25 °C
• Refractive Index: n20/D 1.448
• Partition Coefficient: -0.232

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2733 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C4H7N

DETAILS

Sigma Aldrich - 715190

Packaging
500 mg in glass bottle