2-(2-aminoethyl)phenol hydrochloride

• ChemBase ID: 260206
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1(c(CCN)cccc1)O.Cl
• Canonical SMILES: NCCc1ccccc1O.Cl
• InChI: InChI=1S/C8H11NO.ClH/c9-6-5-7-3-1-2-4-8(7)10;/h1-4,10H,5-6,9H2;1H
• InChIKey: FCMXXIIQYRYQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)phenol hydrochloride
• IUPAC Traditional name: 2-(2-aminoethyl)phenol hydrochloride
• Synonyms: 2-(2-aminoethyl)phenol hydrochloride

Database IDs

• CAS Number: 5136-97-0
• MDL Number: MFCD00798978
• PubChem SID: 164316116
• PubChem CID: 199864

CALCULATED PROPERTIES

• Acid pKa: 10.313084
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8946257
• LogD (pH = 7.4): -0.88922936
• Log P: 0.7817188
• Molar Refractivity: 41.2673 cm^3
• Polarizability: 16.071634 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.716

Product Information

• Purity: 95%