2-(1-aminoethyl)phenol hydrochloride

• ChemBase ID: 255106
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1(c(O)cccc1)C(N)C.Cl
• Canonical SMILES: CC(c1ccccc1O)N.Cl
• InChI: InChI=1S/C8H11NO.ClH/c1-6(9)7-4-2-3-5-8(7)10;/h2-6,10H,9H2,1H3;1H
• InChIKey: JNEJZMDAOOGQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminoethyl)phenol hydrochloride
• IUPAC Traditional name: 2-(1-aminoethyl)phenol hydrochloride
• Synonyms: 2-(1-aminoethyl)phenol hydrochloride

Database IDs

• MDL Number: MFCD09971429
• PubChem SID: 164311016
• PubChem CID: 19748524

CALCULATED PROPERTIES

• Acid pKa: 8.292634
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7374277
• LogD (pH = 7.4): -0.61741465
• Log P: 0.2175477
• Molar Refractivity: 40.9311 cm^3
• Polarizability: 16.146685 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.686

Product Information

• Purity: 95%