4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

• ChemBase ID: 149065
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1cc(ccc1N(CC1CO1)CC1CO1)OCC1CO1
• Canonical SMILES: C1OC1COc1ccc(cc1)N(CC1CO1)CC1CO1
• InChI: InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2
• InChIKey: AHIPJALLQVEEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
• IUPAC Traditional name: 4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
• Synonyms: N,N-Diglycidyl-4-glycidyloxyaniline; N,N-二缩水甘油基-4-缩水甘油氧代苯胺

Database IDs

• CAS Number: 5026-74-4
• EC Number: 225-716-2
• MDL Number: MFCD00192036
• PubChem SID: 162243233; 24865825
• PubChem CID: 62558

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4473047
• LogD (pH = 7.4): 1.4474168
• Log P: 1.4474182
• Molar Refractivity: 73.1839 cm^3
• Polarizability: 28.637503 Å^3
• Polar Surface Area: 50.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.22 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.567(lit.)

Safety Information

• RTECS: RR0504000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-40-43
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C15H19NO4

DETAILS

Sigma Aldrich - 412813

Packaging
50, 250 mL in poly bottle