2-{[(3-chlorophenyl)methyl]sulfanyl}ethan-1-amine hydrochloride

• ChemBase ID: 44303
• Molecular Formular: C9H13Cl2NS
• Molecular Mass: 238.17722
• Monoisotopic Mass: 237.01457578
• SMILES: c1c(Cl)cccc1CSCCN.Cl
• Canonical SMILES: NCCSCc1cccc(c1)Cl.Cl
• InChI: InChI=1S/C9H12ClNS.ClH/c10-9-3-1-2-8(6-9)7-12-5-4-11;/h1-3,6H,4-5,7,11H2;1H
• InChIKey: FRPLSCSFTWTHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-chlorophenyl)methyl]sulfanyl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-{[(3-chlorophenyl)methyl]sulfanyl}ethanamine hydrochloride
• Synonyms: 2-[(3-Chlorobenzyl)sulfanyl]ethylamine hydrochloride; 2-[(3-Chlorobenzyl)thio]ethylamine hydrochloride

Database IDs

• MDL Number: MFCD09027132
• PubChem SID: 162049066
• PubChem CID: 18526229

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.61343306
• LogD (pH = 7.4): 0.15586852
• Log P: 2.3916502
• Molar Refractivity: 56.5113 cm^3
• Polarizability: 22.300365 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

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

Product Information

• Purity: >95%