3-aminopropanenitrile

• ChemBase ID: 109948
• Molecular Formular: C3H6N2
• Molecular Mass: 70.09314
• Monoisotopic Mass: 70.0530982
• SMILES: NCCC#N
• Canonical SMILES: NCCC#N
• InChI: InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
• InChIKey: AGSPXMVUFBBBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopropanenitrile
• IUPAC Traditional name: β aminopropionitrile
• Synonyms: 2-Cyanoethylamine; Aminopropionitrile; β-AMINOETHYL CYANIDE; 3-Aminopropionitrile; 3-Aminopropionitrile; 3-氨基丙腈

Database IDs

• CAS Number: 151-18-8
• EC Number: 218-208-7; 205-786-0
• MDL Number: MFCD00014820
• Beilstein Number: 1698848
• Merck Index: 14469
• PubChem SID: 162095534
• PubChem CID: 1647
• CHEBI ID: 27413
• ATC CODE: QM01AX91
• Chemspider ID: 21241485
• Gmelin ID: 600476
• KEGG ID: C05670
• MeSH Name: Aminopropionitrile
• Unique Ingredient Identifier: 38D5LJ4KH2
• Wikipedia Title: Aminopropionitrile

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1199255
• LogD (pH = 7.4): -1.4308894
• Log P: -0.85251397
• Molar Refractivity: 19.6821 cm^3
• Polarizability: 7.62496 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Boiling Point: 78.85 - 80.85°C (352 - 354 K) (at 2.1 kPa); 79-81°C/16mm
• Density: 0.952
• Refractive Index: 1.4374

Safety Information

• RTECS: UG0350000; UG0700000
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34-63; R:36/37/38
• Safety Statements: 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Hazard statements: H301-H314-H318-H361-H227
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%; 98%, stab. with potassium carbonate

DETAILS

MP Biomedicals - 05213139

MP Biomedicals Rare Chemical collection