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

• ChemBase ID: 150357
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: CC(C)(C)N=C=NC(C)(C)C
• Canonical SMILES: CC(N=C=NC(C)(C)C)(C)C
• InChI: InChI=1S/C9H18N2/c1-8(2,3)10-7-11-9(4,5)6/h1-6H3
• InChIKey: IDVWLLCLTVBSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[(tert-butylimino)methylidene]amine
• IUPAC Traditional name: tert-butyl[(tert-butylimino)methylidene]amine
• Synonyms: N,N′-Di-tert-butylcarbodiimide; N,N′-二叔丁基碳二亚胺

Database IDs

• CAS Number: 691-24-7
• EC Number: 211-719-6
• MDL Number: MFCD00010231
• Beilstein Number: 1758049
• PubChem SID: 162244518; 24854113; 24861405
• PubChem CID: 69650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3008902
• LogD (pH = 7.4): 2.3016279
• Log P: 2.3016374
• Molar Refractivity: 47.9032 cm^3
• Polarizability: 18.457964 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48-50 °C/12 mmHg(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 0.8 g/mL at 25 °C(lit.); 0.800 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.428(lit.); n20/D 1.429

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: 26-36
• 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: ≥99.0% (GC); 99%
• Grade: purum
• Linear Formula: (CH3)3CN=C=NC(CH3)3
• Empirical Formula (Hill Notation): C9H18N2

DETAILS

Sigma Aldrich - 235563

Application
Reagent used for guanylation of aryl amines catalyzed by lanthanum amides.1
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 34640

Other Notes
Starting material for the preparation of N,N′-di-tert-butyl-N-methylcarbodiimidium tetrafluoroborate, a potent agent to effect molecular dehydrations1,2