3-aminobut-2-enenitrile

• ChemBase ID: 141556
• Molecular Formular: C4H6N2
• Molecular Mass: 82.10384
• Monoisotopic Mass: 82.0530982
• SMILES: C/C(=C/C#N)/N
• Canonical SMILES: C/C(=C/C#N)/N
• InChI: InChI=1S/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3
• InChIKey: DELJOESCKJGFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobut-2-enenitrile; (2Z)-3-aminobut-2-enenitrile
• IUPAC Traditional name: 3-aminobut-2-enenitrile; (2Z)-3-aminobut-2-enenitrile
• Synonyms: 3-Amino-2-butenenitrile; 3-Iminobutyronitrile; Diacetonitrile; 3-Aminocrotononitrile; 3-Aminocrotononitrile; 3-亚氨基丁腈; 3-氨基-2-丁烯腈; 二乙腈; 3-氨基巴豆腈

Database IDs

• CAS Number: 1118-61-2
• EC Number: 214-266-2
• MDL Number: MFCD00008071
• Beilstein Number: 1719815
• PubChem SID: 24847338; 162235790
• PubChem CID: 5325263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4003924
• LogD (pH = 7.4): -0.39772528
• Log P: -0.3976912
• Molar Refractivity: 25.725 cm^3
• Polarizability: 8.83456 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 24/25-43
• Safety Statements: 22-24/25-29; 36/37-45
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H300-H311-H317; H302
• GHS Precautionary statements: P264-P280-P301 + P310-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (T); ≥96.0% (based on DM, GC, KF); 96%; 97%
• Grade: Lonza quality; purum
• Linear Formula: H2N(CH3)=CHCN

DETAILS

Sigma Aldrich - 117641

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 690538

Packaging
1 kg in poly bottle
10 kg in steel drum