2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethan-1-amine

• ChemBase ID: 54054
• Molecular Formular: C9H11Cl2NS
• Molecular Mass: 236.16134
• Monoisotopic Mass: 234.99892572
• SMILES: c1ccc(c(c1Cl)CSCCN)Cl
• Canonical SMILES: NCCSCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H11Cl2NS/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3H,4-6,12H2
• InChIKey: VCKWYLGEZYGACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethan-1-amine
• IUPAC Traditional name: 2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethanamine
• Synonyms: 2-(2,6-Dichloro-benzylsulfanyl)-ethylamine; 2-[(2,6-Dichlorobenzyl)thio]ethylamine; (2-Aminoethyl) (2,6-dichlorobenzyl) sulphide

Database IDs

• CAS Number: 48133-71-7
• MDL Number: MFCD00052684
• PubChem SID: 162058817
• PubChem CID: 2776989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.009380145
• LogD (pH = 7.4): 0.76002383
• Log P: 2.9956949
• Molar Refractivity: 61.3161 cm^3
• Polarizability: 24.183449 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-154°C/0.7mm

Safety Information

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

Product Information

• Purity: 95+%