2,5-diethoxyaniline

• ChemBase ID: 89389
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: Nc1c(ccc(c1)OCC)OCC
• Canonical SMILES: CCOc1ccc(c(c1)N)OCC
• InChI: InChI=1S/C10H15NO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4,11H2,1-2H3
• InChIKey: XPKFTIYOZUJAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethoxyaniline
• IUPAC Traditional name: 2,5-diethoxyaniline
• Synonyms: 2,5-Diethoxyaniline; 2,5-Diethoxyaniline; 2,5-二乙氧基苯胺

Database IDs

• CAS Number: 94-85-9
• EC Number: 202-369-5
• MDL Number: MFCD00015144
• Beilstein Number: 880466
• PubChem SID: 24874398; 162076269
• PubChem CID: 66756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5318474
• LogD (pH = 7.4): 1.5424563
• Log P: 1.5425932
• Molar Refractivity: 53.182 cm^3
• Polarizability: 20.185026 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C; 85-88 °C(lit.); 85-88°C
• Boiling Point: 190-192°C/30mm

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Linear Formula: (C2H5O)2C6H3NH2

DETAILS

Sigma Aldrich - 524220

Packaging
5 g in glass bottle