[(tert-butylimino)methylidene](ethyl)amine

• ChemBase ID: 145027
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: CCN=C=NC(C)(C)C
• Canonical SMILES: CCN=C=NC(C)(C)C
• InChI: InChI=1S/C7H14N2/c1-5-8-6-9-7(2,3)4/h5H2,1-4H3
• InChIKey: AXTNYCDVWRSOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(tert-butylimino)methylidene](ethyl)amine
• IUPAC Traditional name: [(tert-butylimino)methylidene](ethyl)amine
• Synonyms: N-(Ethylcarbonimidoyl)-2-methyl-2-propanamine; 1-tert-Butyl-3-ethylcarbodiimide; 1-叔丁基-3-乙基碳二亚胺

Database IDs

• CAS Number: 1433-27-8
• MDL Number: MFCD00209556
• PubChem SID: 162239237; 24866701
• PubChem CID: 4594009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6028606
• LogD (pH = 7.4): 1.6044651
• Log P: 1.6044856
• Molar Refractivity: 38.8462 cm^3
• Polarizability: 14.769711 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-139 °C(lit.)
• Flash Point: 34 °C; 93.2 °F
• Density: 0.814 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• 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, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: 99%
• Linear Formula: (CH3)3CN=C=NC2H5

DETAILS

Sigma Aldrich - 426393

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Guanylation of amines1
• Synthesis of tantalum dimethylamido diamidato and guanidinato complexes for CVD of nitride thin films2
• Preparation of titanium amidinate guanidinate alkylamide complex precursors for HfO2 films3
• Ketene cycloadditions4
• Hydroamination of carbodiimides using group-2-element amides as precatalysts5
• Synthesis of cobalt amidinato derivative complexes for studies involving thermal stability, vapro pressure, vaporization rate and thermal decomposition properties6