1-[(2-aminoethyl)sulfanyl]-4-fluorobenzene hydrochloride

• ChemBase ID: 273957
• Molecular Formular: C8H11ClFNS
• Molecular Mass: 207.6960432
• Monoisotopic Mass: 207.02847626
• SMILES: c1(SCCN)ccc(F)cc1.Cl
• Canonical SMILES: NCCSc1ccc(cc1)F.Cl
• InChI: InChI=1S/C8H10FNS.ClH/c9-7-1-3-8(4-2-7)11-6-5-10;/h1-4H,5-6,10H2;1H
• InChIKey: QJBBHVNVGRUAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminoethyl)sulfanyl]-4-fluorobenzene hydrochloride
• IUPAC Traditional name: 1-[(2-aminoethyl)sulfanyl]-4-fluorobenzene hydrochloride
• Synonyms: 1-[(2-aminoethyl)sulfanyl]-4-fluorobenzene hydrochloride

Database IDs

• MDL Number: MFCD01764158
• PubChem SID: 164329867
• PubChem CID: 14244856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3017222
• LogD (pH = 7.4): -0.37322515
• Log P: 1.6874957
• Molar Refractivity: 47.1863 cm^3
• Polarizability: 18.2291 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.942

Product Information

• Purity: 95%