2-(phenylsulfanyl)aniline

• ChemBase ID: 88673
• Molecular Formular: C12H11NS
• Molecular Mass: 201.28744
• Monoisotopic Mass: 201.06122036
• SMILES: S(c1ccccc1N)c1ccccc1
• Canonical SMILES: Nc1ccccc1Sc1ccccc1
• InChI: InChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2
• InChIKey: DGBISJKLNVVJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)aniline
• IUPAC Traditional name: 2-(phenylsulfanyl)aniline
• Synonyms: 2-Aminodiphenyl thioether; 2-Aminophenyl phenyl sulfide; 2-(Phenylthio)aniline; 2-氨基二苯硫醚; 2-苯硫基苯胺

Database IDs

• CAS Number: 1134-94-7
• EC Number: 413-030-8
• MDL Number: MFCD00190139
• Beilstein Number: 2363643
• PubChem SID: 24846127; 162075594
• PubChem CID: 365393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3302572
• LogD (pH = 7.4): 3.3330338
• Log P: 3.3330693
• Molar Refractivity: 63.4425 cm^3
• Polarizability: 24.150208 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: gray-brown
• Melting Point: 43 °C(lit.)
• Flash Point: 175 °C; 347 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-51/53
• Safety Statements: 24-37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H411
• GHS Precautionary statements: P273-P280
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C12H11NS