2-[(2-hydroxyethyl)(4-methylphenyl)amino]ethan-1-ol

• ChemBase ID: 149082
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: Cc1ccc(cc1)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc(cc1)C)CCO
• InChI: InChI=1S/C11H17NO2/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3
• InChIKey: JUVSRZCUMWZBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)(4-methylphenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)(4-methylphenyl)amino]ethanol
• Synonyms: 2,2'-(p-Tolylazanediyl)diethanol; 2,2′-(p-Tolylimino)diethanol; N,N-Bis(2-hydroxyethyl)-p-toluidine; N-(p-Tolyl)diethanolamine; 2,2′-(4-Methylphenylimino)diethanol; 2,2'-对甲苯基亚氨二乙醇; N,N-二(2-羟乙基)对甲苯胺; N-对甲基苯基二乙醇胺; N,N-二羟乙基-对甲基苯胺

Database IDs

• CAS Number: 3077-12-1
• EC Number: 221-359-1
• MDL Number: MFCD00020580
• Beilstein Number: 2099156
• PubChem SID: 162243250; 24850052; 24848921
• PubChem CID: 76497

CALCULATED PROPERTIES

• Acid pKa: 15.27807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2143252
• LogD (pH = 7.4): 1.2145047
• Log P: 1.214507
• Molar Refractivity: 58.1124 cm^3
• Polarizability: 21.834352 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53 °C(lit.)
• Boiling Point: 338-340 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-52/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (NT); 90%; 95+%
• Grade: technical grade
• Linear Formula: CH3C6H4N(CH2CH2OH)2

DETAILS

Sigma Aldrich - 164127

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 14889

Caution
may discolor to brown on storage
Packaging
500 g in glass bottle