2-{[2-(acetyloxy)ethyl](phenyl)amino}ethyl acetate

• ChemBase ID: 138935
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: CC(=O)OCCN(CCOC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)OCCN(c1ccccc1)CCOC(=O)C
• InChI: InChI=1S/C14H19NO4/c1-12(16)18-10-8-15(9-11-19-13(2)17)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3
• InChIKey: XQGHEXBVXWBMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(acetyloxy)ethyl](phenyl)amino}ethyl acetate
• IUPAC Traditional name: 2-{[2-(acetyloxy)ethyl](phenyl)amino}ethyl acetate
• Synonyms: N-Phenyldiethanolamine diacetate; N,N-Bis(2-acetoxyethyl)aniline; 2,2'-(苯亚氨基)双乙醇双乙酸酯; N,N-二乙酰氧乙基苯胺

Database IDs

• CAS Number: 19249-34-4
• EC Number: 242-918-6
• MDL Number: MFCD00026210
• PubChem SID: 24871433; 162233186
• PubChem CID: 29521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5832593
• LogD (pH = 7.4): 1.5833355
• Log P: 1.5833365
• Molar Refractivity: 71.3742 cm^3
• Polarizability: 27.7511 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182 °C/1.2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.12 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)

Safety Information

• RTECS: KM2000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: 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

Product Information

• Purity: 97%
• Linear Formula: (CH3CO2CH2CH2)2NC6H5