2-[(2-hydroxyethyl)(phenyl)amino]ethan-1-ol

• ChemBase ID: 111003
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: OCCN(CCO)c1ccccc1
• Canonical SMILES: OCCN(c1ccccc1)CCO
• InChI: InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
• InChIKey: OJPDDQSCZGTACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)(phenyl)amino]ethan-1-ol
• IUPAC Traditional name: phenyldiethanolamine
• Synonyms: 2,2′-(Phenylimino)diethanol; N,N-Bis(2-hydroxyethyl)aniline; N-Phenyl-2,2′-iminodiethanol; N-Phenyldiethanolamine; N-Phenyl-2,2'-iminodiethanol; N,N-bis(β-HYDROXYETHYL)ANILINE; 2,2′-(苯亚氨基)二乙醇; N,N-双(2-羟乙基)苯胺; N-苯基-2,2′-亚氨基二乙醇; N-苯基二乙醇胺

Database IDs

• CAS Number: 120-07-0
• EC Number: 204-368-5
• MDL Number: MFCD00002845
• Beilstein Number: 2096832
• PubChem SID: 24898298; 162096527
• PubChem CID: 8416

CALCULATED PROPERTIES

• Acid pKa: 15.27807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7010172
• LogD (pH = 7.4): 0.7010848
• Log P: 0.7010856
• Molar Refractivity: 53.0712 cm^3
• Polarizability: 20.071226 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59°C; 56-58 °C(lit.); 56-58°C
• Boiling Point: 270°C
• Flash Point: 178°C(352°F); 200 °C; 392 °F
• Density: 1.1
• Vapor Pressure: <0.01 mmHg ( 20 °C)
• Vapor Density: >1 (vs air)

Safety Information

• RTECS: KM2100000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41; 22-41-48/20/21/22; R:22-36
• Safety Statements: 26-36/37/39; 26-36/39; S:26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H318-H373-H302
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280D-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: C6H5N(CH2CH2OH)2

DETAILS

MP Biomedicals - 05217370

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P22400

Packaging
1, 3 kg in glass bottle
5, 250 g in glass bottle