2-amino-1-(4-fluorophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 99363
• Molecular Formular: C8H11ClFNO
• Molecular Mass: 191.6304432
• Monoisotopic Mass: 191.05131988
• SMILES: Fc1ccc(cc1)C(O)CN.Cl
• Canonical SMILES: NCC(c1ccc(cc1)F)O.Cl
• InChI: InChI=1S/C8H10FNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4,8,11H,5,10H2;1H
• InChIKey: PNSJHCBYUNINNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-fluorophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-fluorophenyl)ethanol hydrochloride
• Synonyms: 2-Amino-1-(4-fluorophenyl)ethan-1-ol hydrochloride; 4-Fluoro-beta-hydroxyphenethylamine hydrochloride; alpha-(Aminomethyl)-4-fluorobenzyl alcohol hydrochloride

Database IDs

• CAS Number: 403-28-1
• MDL Number: MFCD01664398
• PubChem SID: 162085631
• PubChem CID: 9826

CALCULATED PROPERTIES

• Acid pKa: 14.088569
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3248286
• LogD (pH = 7.4): -1.1099223
• Log P: 0.61138123
• Molar Refractivity: 40.7103 cm^3
• Polarizability: 15.817458 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon