2-[ethyl(3-methylphenyl)amino]ethan-1-ol

• ChemBase ID: 140263
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: CCN(CCO)c1cccc(c1)C
• Canonical SMILES: OCCN(c1cccc(c1)C)CC
• InChI: InChI=1S/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3
• InChIKey: KRNUKKZDGDAWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl(3-methylphenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[ethyl(3-methylphenyl)amino]ethanol
• Synonyms: N-Ethyl-N-(2-hydroxyethyl)-m-toluidine; 2-(N-Ethyl-N-m-toluidino)ethanol; 2-(Ethyl(m-tolyl)amino)ethanol; N-乙基-N-(β-羟乙基)间甲苯胺; N-乙基-N-羟乙基间甲苯胺

Database IDs

• CAS Number: 91-88-3
• EC Number: 202-105-9
• MDL Number: MFCD00002849
• PubChem SID: 162234507; 24847845
• PubChem CID: 7067

CALCULATED PROPERTIES

• Acid pKa: 15.579251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2500832
• LogD (pH = 7.4): 2.2612724
• Log P: 2.261417
• Molar Refractivity: 56.5687 cm^3
• Polarizability: 21.226978 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.019 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.555(lit.)

Safety Information

• RTECS: KL1320000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41
• Safety Statements: 26-39
• 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: 95+%; 98%
• Linear Formula: CH3C6H4N(C2H5)CH2CH2OH

DETAILS

Sigma Aldrich - 128325

Packaging
25, 100 g in glass bottle