2-{[(4-fluorophenyl)methyl]sulfanyl}ethan-1-amine hydrochloride

• ChemBase ID: 44304
• Molecular Formular: C9H13ClFNS
• Molecular Mass: 221.7226232
• Monoisotopic Mass: 221.04412632
• SMILES: c1(F)ccc(cc1)CSCCN.Cl
• Canonical SMILES: NCCSCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C9H12FNS.ClH/c10-9-3-1-8(2-4-9)7-12-6-5-11;/h1-4H,5-7,11H2;1H
• InChIKey: OVUYRAOONAOJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]sulfanyl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl]sulfanyl}ethanamine hydrochloride
• Synonyms: 2-[(4-Fluorobenzyl)sulfanyl]ethylamine hydrochloride; 2-[(4-Fluorobenzyl)sulphanyl]ethylamine hydrochloride; 2-[(4-Fluorobenzyl)thio]ethylamine hydrochloride

Database IDs

• MDL Number: MFCD09027133
• PubChem SID: 162049067
• PubChem CID: 18526230

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0747759
• LogD (pH = 7.4): -0.3054751
• Log P: 1.9303074
• Molar Refractivity: 51.9229 cm^3
• Polarizability: 20.08695 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%