N-(oxo-$l^{4}-sulfanylidene)aniline

• ChemBase ID: 111356
• Molecular Formular: C6H5NOS
• Molecular Mass: 139.175
• Monoisotopic Mass: 139.00918479
• SMILES: O=S=Nc1ccccc1
• Canonical SMILES: O=S=Nc1ccccc1
• InChI: InChI=1S/C6H5NOS/c8-9-7-6-4-2-1-3-5-6/h1-5H
• InChIKey: FIOJWGRGPONADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxo-$l^{4}-sulfanylidene)aniline; N-(oxo-λ^4-sulfanylidene)aniline
• IUPAC Traditional name: benzenamine, N-sulfinyl-
• Synonyms: N-THIONYL ANILINE; N-Sulfinyl-aniline; N-Thionylaniline; N-Sulfinylaniline; N-二胺二苯砜; N-亚磺酰苯胺

Database IDs

• CAS Number: 1122-83-4
• EC Number: 214-362-4
• MDL Number: MFCD00002084
• Beilstein Number: 507682
• PubChem SID: 162097082; 24900114
• PubChem CID: 70739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6453502
• LogD (pH = 7.4): 2.6453524
• Log P: 2.6453524
• Molar Refractivity: 37.3872 cm^3
• Polarizability: 14.477324 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: very strongly colored
• Boiling Point: 200 °C(lit.); 200°C; 83 °C/15 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C; 84°C(183°F)
• Density: 1.236; 1.236 g/mL at 25 °C(lit.)
• Refractive Index: 1.6275; n20/D 1.627(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43
• Safety Statements: 23-24-26-37-45-60; 23-26-45
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335; H334-H315-H319-H317-H335-H227
• GHS Precautionary statements: P210-P285-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: C6H5NSO

DETAILS

MP Biomedicals - 05218807

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T31704

Application
Versatile synthetic intermediate.
Packaging
25, 100 g in glass bottle

Sigma Aldrich - 88935

Other Notes
Versatile reagent; e.g. for cycloadditions and for synthesis of heterocycles1