2-[benzyl(methyl)amino]ethan-1-ol

• ChemBase ID: 109238
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: CN(CCO)Cc1ccccc1
• Canonical SMILES: OCCN(Cc1ccccc1)C
• InChI: InChI=1S/C10H15NO/c1-11(7-8-12)9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
• InChIKey: WOUANPHGFPAJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[benzyl(methyl)amino]ethanol
• Synonyms: N-BENZYL-N-METHYL-N-ETHANOLAMINE; 2-(N-Benzyl-N-methylamino)ethanol; N-Benzyl-N-methylethanolamine; 2-(Benzyl(methyl)amino)ethanol; 2-(N-苄基-N-甲基氨基)乙醇; N-苄基-N-甲基乙醇胺

Database IDs

• CAS Number: 101-98-4
• EC Number: 202-994-3
• MDL Number: MFCD00002847
• Beilstein Number: 366412
• PubChem SID: 24862653; 162094793
• PubChem CID: 66876

CALCULATED PROPERTIES

• Acid pKa: 15.593183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8162081
• LogD (pH = 7.4): -0.11758039
• Log P: 1.2245406
• Molar Refractivity: 50.893 cm^3
• Polarizability: 19.855234 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-105 °C/2 mmHg(lit.); 95-105°C/2mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.010; 1.017 g/mL at 25 °C(lit.)
• Refractive Index: 1.5290; n20/D 1.529(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; 26-37/39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%; 95+%; tech. 90%
• Grade: technical grade
• Linear Formula: C6H5CH2N(CH3)CH2CH2OH

DETAILS

MP Biomedicals - 05210310

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 366412

Packaging
100, 500 g in glass bottle