3-[(2-cyanoethyl)amino]propanenitrile

• ChemBase ID: 106837
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: N#CCCNCCC#N
• Canonical SMILES: N#CCCNCCC#N
• InChI: InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2
• InChIKey: SBAJRGRUGUQKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-cyanoethyl)amino]propanenitrile
• IUPAC Traditional name: propanenitrile, 3,3'-iminobis-
• Synonyms: bis(2-CYANOETHYL)AMINE PRACTICAL GRADE; Bis(2-cyanoethyl)amine; 3,3′-Iminodipropionitrile; Iminobis(propionitrile); Iminodi(propionitrile); Bis(2-cyanoethyl)amine; 双(2-氰乙基)胺; 3,3′-亚胺二丙腈; 双(2-氰基乙基)胺

Database IDs

• CAS Number: 111-94-4
• EC Number: 203-922-3
• MDL Number: MFCD00001956
• PubChem SID: 24859071; 162089050
• PubChem CID: 8149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.036638
• LogD (pH = 7.4): -0.65486604
• Log P: -0.64698863
• Molar Refractivity: 34.22 cm^3
• Polarizability: 12.998547 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-206°C/25mm; 205 °C/25 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.02; 1.02 g/mL at 25 °C(lit.)
• Refractive Index: 1.4700; n20/D 1.47(lit.)

Safety Information

• RTECS: UG2975000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 22-37/38-41; 36/37/38; R:36
• Safety Statements: 23-26-36/37/39; 26; S:26
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H335-H318; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; tech. 90%
• Grade: PRACTICAL; technical grade
• Linear Formula: HN(CH2CH2CN)2

DETAILS

MP Biomedicals - 05201608

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 317306

Packaging
100, 500 mL in glass bottle