1-nitro-2-(phenylsulfanyl)benzene

• ChemBase ID: 91161
• Molecular Formular: C12H9NO2S
• Molecular Mass: 231.27036
• Monoisotopic Mass: 231.03539953
• SMILES: S(c1ccccc1)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1Sc1ccccc1
• InChI: InChI=1S/C12H9NO2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H
• InChIKey: ZPWNCSAEXUDWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-(phenylsulfanyl)benzene
• IUPAC Traditional name: 1-nitro-2-(phenylsulfanyl)benzene
• Synonyms: 2-Nitrodiphenyl thioether 98%; 2-Nitrophenyl phenyl sulfide; 2-硝基二苯硫醚

Database IDs

• CAS Number: 4171-83-9
• MDL Number: MFCD00100508
• PubChem SID: 162077865; 24870546
• PubChem CID: 348620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1019793
• LogD (pH = 7.4): 4.1019793
• Log P: 4.1019793
• Molar Refractivity: 66.0668 cm^3
• Polarizability: 24.818226 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4SC6H5

DETAILS

Sigma Aldrich - 468991

Packaging
5 g in glass bottle