4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline

• ChemBase ID: 149336
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: c1cc(ccc1Cc1ccc(cc1)N(CC1CO1)CC1CO1)N(CC1CO1)CC1CO1
• Canonical SMILES: O1CC1CN(c1ccc(cc1)Cc1ccc(cc1)N(CC1OC1)CC1OC1)CC1OC1
• InChI: InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2
• InChIKey: FAUAZXVRLVIARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline
• IUPAC Traditional name: 4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline
• Synonyms: 4,4′-Methylenebis(N,N-diglycidylaniline); 4,4′-亚甲基二(N,N-二缩水甘油基苯胺)

Database IDs

• CAS Number: 28768-32-3
• EC Number: 249-204-3
• MDL Number: MFCD00661161
• PubChem SID: 162243503; 24865824
• PubChem CID: 91593

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.646112
• LogD (pH = 7.4): 3.646193
• Log P: 3.646194
• Molar Refractivity: 119.6312 cm^3
• Polarizability: 45.918045 Å^3
• Polar Surface Area: 56.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.15 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.601(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Empirical Formula (Hill Notation): C25H30N2O4

DETAILS

Sigma Aldrich - 412805

Packaging
100, 500 mL in poly bottle