1-(methylsulfanyl)-4-nitrobenzene

• ChemBase ID: 13722
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: [O-][N+](=O)c1ccc(cc1)SC
• Canonical SMILES: CSc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
• InChIKey: NEZGPRYOJVPJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(methylsulfanyl)-4-nitrobenzene
• Synonyms: Methyl-4-nitrophenyl sulfide; 4-Nitrothioanisole; Methyl 4-nitrophenyl sulfide; 1-Methylthio-4-nitrobenzene; 4-Nitrothioanisole; Methyl 4-nitrophenylsulphide; 4-Nitrothioanisole 98%; 4-硝基硫代苯甲醚; 4-硝基茴香硫醚; 4-硝基硫代苯甲醚

Database IDs

• CAS Number: 701-57-5
• MDL Number: MFCD00010868
• Beilstein Number: 1817928
• PubChem SID: 160977029; 24879673
• PubChem CID: 96109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5414472
• LogD (pH = 7.4): 2.5414472
• Log P: 2.5414472
• Molar Refractivity: 45.1374 cm^3
• Polarizability: 17.083193 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C; 66-69 °C(lit.); 66-72°C; 66-72°C; 68-72 °C(lit.)

Safety Information

• Storage Warning: Harmful/Stench; IRRITANT, STENCH
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 98%
• Linear Formula: O2NC6H4SCH3

DETAILS

Sigma Aldrich - 557471

Packaging
5 g in glass bottle