2-[(2-hydroxyethyl)amino]ethan-1-ol; 2-tert-butyl-4,6-dinitrophenol

• ChemBase ID: 158227
• Molecular Formular: C14H23N3O7
• Molecular Mass: 345.34832
• Monoisotopic Mass: 345.15360009
• SMILES: CC(C)(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-].C(CO)NCCO
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O.OCCNCCO
• InChI: InChI=1S/C10H12N2O5.C4H11NO2/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17;6-3-1-5-2-4-7/h4-5,13H,1-3H3;5-7H,1-4H2
• InChIKey: MIINUZNZTMPLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)amino]ethan-1-ol; 2-tert-butyl-4,6-dinitrophenol
• IUPAC Traditional name: diethanolamine; dinoterb
• Synonyms: Dinoterb-bis(2-hydroxyethyl)ammonium solution; 特乐酚-双(2-羟乙基)铵 溶液

Database IDs

• MDL Number: MFCD00144151
• PubChem SID: 162252363; 24870177
• PubChem CID: 16212365

CALCULATED PROPERTIES

• Acid pKa: 4.7318344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2857163
• LogD (pH = 7.4): 1.2183422
• Log P: 3.094705
• Molar Refractivity: 61.3542 cm^3
• Polarizability: 22.093798 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 46442

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH