2-[(1-phenylethyl)amino]ethan-1-ol

• ChemBase ID: 13971
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(C(NCCO)C)ccccc1
• Canonical SMILES: OCCNC(c1ccccc1)C
• InChI: InChI=1S/C10H15NO/c1-9(11-7-8-12)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3
• InChIKey: GXIWMXAAPLZOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-phenylethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(1-phenylethyl)amino]ethanol
• Synonyms: 2-[(1-Phenylethyl)amino]ethanol; 2-(1-Phenyl-ethylamino)-ethanol; N-(α-METHYLBENZYL)MONOETHANOLAMINE; 2-[(1-苯基乙基)氨基]乙醇

Database IDs

• CAS Number: 6623-43-4
• MDL Number: MFCD00045973
• PubChem SID: 160977278
• PubChem CID: 14909

CALCULATED PROPERTIES

• Acid pKa: 15.601161
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8707119
• LogD (pH = 7.4): -0.5974458
• Log P: 1.2580676
• Molar Refractivity: 50.0171 cm^3
• Polarizability: 19.854809 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05213538

MP Biomedicals Rare Chemical collection