2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethan-1-amine

• ChemBase ID: 9574
• Molecular Formular: C9H11ClFNS
• Molecular Mass: 219.7067432
• Monoisotopic Mass: 219.02847626
• SMILES: c1(cccc(c1CSCCN)F)Cl
• Canonical SMILES: NCCSCc1c(F)cccc1Cl
• InChI: InChI=1S/C9H11ClFNS/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3H,4-6,12H2
• InChIKey: KNNHPOGBBNRNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethan-1-amine
• IUPAC Traditional name: 2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethanamine
• Synonyms: 2-(2-Chloro-6-fluorobenzylthio)ethylamine; 2-[(2-chloro-6-fluorobenzyl)thio]ethylamine; 2-[(2-Chloro-6-fluorobenzyl)thio]ethylamine; 2-Aminoethyl 2-chloro-6-fluorobenzyl sulphide 97%

Database IDs

• CAS Number: 175136-76-2
• MDL Number: MFCD00052683
• PubChem SID: 160972881
• PubChem CID: 2736553

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.47071877
• LogD (pH = 7.4): 0.29873604
• Log P: 2.534352
• Molar Refractivity: 56.7277 cm^3
• Polarizability: 21.983683 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140°C/6mm

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• TSCA Listed: false

Product Information

• Purity: 97%