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

• ChemBase ID: 145808
• Molecular Formular: C4H12ClNO2
• Molecular Mass: 141.59658
• Monoisotopic Mass: 141.05565631
• SMILES: C(CO)NCCO.Cl
• Canonical SMILES: OCCNCCO.Cl
• InChI: InChI=1S/C4H11NO2.ClH/c6-3-1-5-2-4-7;/h5-7H,1-4H2;1H
• InChIKey: VJLOFJZWUDZJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: diethanolamine hydrochloride
• Synonyms: 2,2′-Iminodiethanol hydrochloride; Diethanolamine hydrochloride; 2,2′-亚氨基二乙醇 盐酸盐; 二乙醇胺 盐酸盐

Database IDs

• CAS Number: 14426-21-2
• EC Number: 238-396-4
• MDL Number: MFCD00012595
• PubChem SID: 24852562; 162240010
• PubChem CID: 518946

CALCULATED PROPERTIES

• Acid pKa: 15.300873
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.699595
• LogD (pH = 7.4): -3.419327
• Log P: -1.5730824
• Molar Refractivity: 27.278 cm^3
• Polarizability: 10.888223 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.261 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.517(lit.)

Safety Information

• RTECS: KL3500000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Linear Formula: (HOCH2CH2)2NH · HCl

DETAILS

Sigma Aldrich - 209287

Packaging
250 g in glass bottle