(propan-2-yl)({[(propan-2-yl)imino]methylidene})amine

• ChemBase ID: 131605
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: CC(C)N=C=NC(C)C
• Canonical SMILES: CC(N=C=NC(C)C)C
• InChI: InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3
• InChIKey: BDNKZNFMNDZQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)({[(propan-2-yl)imino]methylidene})amine
• IUPAC Traditional name: diisopropylcarbodiimide
• Synonyms: DIC; N,N′-Diisopropylcarbodiimide; N,N′-二异丙基碳二亚胺

Database IDs

• CAS Number: 693-13-0
• EC Number: 211-743-7
• MDL Number: MFCD00065689
• Beilstein Number: 878281
• PubChem SID: 162225883
• PubChem CID: 12734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7392178
• LogD (pH = 7.4): 1.740468
• Log P: 1.740484
• Molar Refractivity: 38.6268 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: 145-148 °C(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 0.815 g/mL at 20 °C(lit.)

Safety Information

• RTECS: FF2175000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2929
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 10-26-37/38-41-42/43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H317-H318-H330-H334-H335
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2929 6.1/PG 1
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - D4781

Application
替代肽合成中的二环己基碳二亚胺。