2-(benzylamino)ethan-1-ol

• ChemBase ID: 106741
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: OCCNCc1ccccc1
• Canonical SMILES: OCCNCc1ccccc1
• InChI: InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
• InChIKey: XNIOWJUQPMKCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)ethan-1-ol
• IUPAC Traditional name: 2-(benzylamino)ethanol
• Synonyms: N-BENZYL-N-ETHANOLAMINE; 2-Benzylaminoethanol; N-(2-Hydroxyethyl)benzylamine; N-Benzylethanolamine; N-Benzylethanolamine; 2-Benzylaminoethanol; 2-(benzylamino)ethanol; N-苄基乙醇胺; N-苄基乙醇胺; 2-苄胺基乙醇

Database IDs

• CAS Number: 104-63-2
• EC Number: 203-221-2
• MDL Number: MFCD00002840
• Beilstein Number: 775164
• PubChem SID: 162087704; 24891635
• PubChem CID: 4348

CALCULATED PROPERTIES

• Acid pKa: 15.601631
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2661724
• LogD (pH = 7.4): -0.9331051
• Log P: 0.84149265
• Molar Refractivity: 45.5983 cm^3
• Polarizability: 18.009249 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C
• Boiling Point: 153-156 °C/12 mmHg(lit.); 240°C
• Flash Point: 130 °C; 130°C(266°F); 266 °F
• Density: 1.063; 1.065 g/mL at 25 °C(lit.)
• Refractive Index: 1.5430; n20/D 1.543; n20/D 1.543(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥90% (GC); 95%; 95+%; 96%
• Grade: technical
• Linear Formula: C6H5CH2NHCH2CH2OH

DETAILS

MP Biomedicals - 05201268

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B22003

Packaging
100, 500 g in glass bottle