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

• ChemBase ID: 86298
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: Clc1ccccc1CSCCN
• Canonical SMILES: NCCSCc1ccccc1Cl
• InChI: InChI=1S/C9H12ClNS/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4H,5-7,11H2
• InChIKey: CEOBXCFVZOZDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42416-23-9
• MDL Number: MFCD01764494; MFCD01764943
• PubChem SID: 162073414
• PubChem CID: 234909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.613429
• LogD (pH = 7.4): 0.15592328
• Log P: 2.3916502
• Molar Refractivity: 56.5113 cm^3
• Polarizability: 22.303896 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160-165°C/13mm

Safety Information

• Storage Warning: Air Sensitive; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%