4-(1-aminoethyl)phenol hydrochloride

• ChemBase ID: 32171
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1(ccc(cc1)O)C(N)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)O)N.Cl
• InChI: InChI=1S/C8H11NO.ClH/c1-6(9)7-2-4-8(10)5-3-7;/h2-6,10H,9H2,1H3;1H
• InChIKey: HNDFWZASJWHBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminoethyl)phenol hydrochloride
• IUPAC Traditional name: 1-(p-hydroxyphenyl)ethylamine hydrochloride
• Synonyms: 4-(1-Aminoethyl)phenol hydrochloride

Database IDs

• MDL Number: MFCD11226473
• PubChem SID: 160995478
• PubChem CID: 22058928

CALCULATED PROPERTIES

• Acid pKa: 9.159995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7868938
• LogD (pH = 7.4): -0.9519688
• Log P: 0.45385507
• Molar Refractivity: 40.9311 cm^3
• Polarizability: 16.146418 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false