2-amino-2-phenylethan-1-ol

• ChemBase ID: 78254
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: OCC(c1ccccc1)N
• Canonical SMILES: OCC(c1ccccc1)N
• InChI: InChI=1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
• InChIKey: IJXJGQCXFSSHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-phenylethan-1-ol
• IUPAC Traditional name: 2-amino-2-phenylethanol
• Synonyms: β-Aminobenzeneethanol; β-Aminophenethyl Alcohol; (RS)-Phenylglycinol; (±)-2-Amino-2-phenylethanol; (±)-Phenylglycinol; 2-Amino-2-phenylethanol; 2-Hydroxy-1-phenylethylamine; 2-Phenyl-2-aminoethanol; DL-α-Phenylglycinol; Phenylglycinol; α-(Hydroxymethyl)benzylamine; DL-Phenylglycinol; 2-Amino-2-phenylethanol; 2-Amino-2-phenylethan-1-ol; DL-Phenylglycinol; beta-Aminophenethyl alcohol

Database IDs

• CAS Number: 7568-92-5
• MDL Number: MFCD00130145
• PubChem SID: 162043039
• PubChem CID: 92466

CALCULATED PROPERTIES

• Acid pKa: 15.034467
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4697678
• LogD (pH = 7.4): -1.2631787
• Log P: 0.4686793
• Molar Refractivity: 40.4939 cm^3
• Polarizability: 16.162655 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 51-54°C; 53-58°C
• Boiling Point: 261°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Corrosive

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - P327290

A chiral arylalkylamine used as organocatalysts. Used in the synthesis and chiral recognition properties of novel fluorescent chemosensors for amino acid.

REFERENCES

• Whang, M. et al.: J. Indust. Engin. Chem., 8, 262 (2002)