[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]({[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]imino}methylidene)amine

• ChemBase ID: 138391
• Molecular Formular: C13H22N2O4
• Molecular Mass: 270.32478
• Monoisotopic Mass: 270.15795719
• SMILES: CC1(OCC(O1)CN=C=NCC1COC(O1)(C)C)C
• Canonical SMILES: CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C
• InChI: InChI=1S/C13H22N2O4/c1-12(2)16-7-10(18-12)5-14-9-15-6-11-8-17-13(3,4)19-11/h10-11H,5-8H2,1-4H3
• InChIKey: QHHHYLFZGYIBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]({[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]imino}methylidene)amine
• IUPAC Traditional name: [(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]({[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]imino}methylidene)amine
• Synonyms: BDDC; 1,3-Bis(2,2-dimethyl-1,3-dioxolan-4-ylmethyl)carbodiimide; 1,3-双(2,2-二甲基-1,3-二氧戊环-4-基甲基)碳二亚胺

Database IDs

• CAS Number: 159390-26-8
• MDL Number: MFCD01321376
• PubChem SID: 162232647
• PubChem CID: 5156490

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9576216
• LogD (pH = 7.4): 0.95769244
• Log P: 0.9576934
• Molar Refractivity: 69.2156 cm^3
• Polarizability: 27.207375 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.062 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H22N2O4

DETAILS

Sigma Aldrich - 482129

Legal Information
Licensed under U.S. Patent 5 602 264