N-(2,2-diethoxyethyl)aniline

• ChemBase ID: 295213
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: CCOC(CNc1ccccc1)OCC
• Canonical SMILES: CCOC(CNc1ccccc1)OCC
• InChI: InChI=1S/C12H19NO2/c1-3-14-12(15-4-2)10-13-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3
• InChIKey: DHGUGEBXVGPRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-diethoxyethyl)aniline
• IUPAC Traditional name: N-(2,2-diethoxyethyl)aniline
• Synonyms: N-Phenylaminoacetaldehyde diethyl acetal; Anilinoacetaldehyde diethyl acetal; N-苯胺基乙醛缩二乙醇

Database IDs

• CAS Number: 22758-34-5
• MDL Number: MFCD00051601
• Beilstein Number: 2806325
• PubChem SID: 180680744
• PubChem CID: 519978

CALCULATED PROPERTIES

• Acid pKa: 19.282705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.388393
• LogD (pH = 7.4): 2.3915267
• Log P: 2.391567
• Molar Refractivity: 62.5736 cm^3
• Polarizability: 23.901745 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153-154°C/12mm
• Refractive Index: 1.5115

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%