2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}aniline

• ChemBase ID: 95590
• Molecular Formular: C13H11ClFNS
• Molecular Mass: 267.7495432
• Monoisotopic Mass: 267.02847626
• SMILES: S(c1ccccc1N)Cc1c(cccc1F)Cl
• Canonical SMILES: Nc1ccccc1SCc1c(F)cccc1Cl
• InChI: InChI=1S/C13H11ClFNS/c14-10-4-3-5-11(15)9(10)8-17-13-7-2-1-6-12(13)16/h1-7H,8,16H2
• InChIKey: PMXRPQWIDUSPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}aniline
• IUPAC Traditional name: 2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}aniline
• Synonyms: 2-[(2-chloro-6-fluorobenzyl)thio]aniline; 2-(2-Chloro-6-fluorobenzylthio)aniline

Database IDs

• CAS Number: 646989-63-1
• MDL Number: MFCD00052213
• PubChem SID: 162082239
• PubChem CID: 2780046

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.138127
• LogD (pH = 7.4): 4.1399555
• Log P: 4.139979
• Molar Refractivity: 73.2003 cm^3
• Polarizability: 27.474327 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%