2-(2-fluorobenzenesulfinyl)ethan-1-amine hydrochloride

• ChemBase ID: 274409
• Molecular Formular: C8H11ClFNOS
• Molecular Mass: 223.6954432
• Monoisotopic Mass: 223.02339088
• SMILES: S(=O)(c1c(F)cccc1)CCN.Cl
• Canonical SMILES: NCCS(=O)c1ccccc1F.Cl
• InChI: InChI=1S/C8H10FNOS.ClH/c9-7-3-1-2-4-8(7)12(11)6-5-10;/h1-4H,5-6,10H2;1H
• InChIKey: STCRRERGLJYCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorobenzenesulfinyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-fluorobenzenesulfinyl)ethanamine hydrochloride
• Synonyms: 2-[(2-fluorobenzene)sulfinyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18838803
• PubChem SID: 164330319
• PubChem CID: 54593153

CALCULATED PROPERTIES

• Acid pKa: 18.901134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.653904
• LogD (pH = 7.4): -1.2380003
• Log P: 0.2045678
• Molar Refractivity: 48.6684 cm^3
• Polarizability: 18.809305 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.428

Product Information

• Purity: 95%