1-methanesulfonyl-4-nitrobenzene

• ChemBase ID: 84642
• Molecular Formular: C7H7NO4S
• Molecular Mass: 201.19978
• Monoisotopic Mass: 201.00957871
• SMILES: S(=O)(=O)(c1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C7H7NO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
• InChIKey: XONGBDXIFQIQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-nitrobenzene
• IUPAC Traditional name: 1-methanesulfonyl-4-nitrobenzene
• Synonyms: 1-(Methylsulphonyl)-4-nitrobenzene; Methyl 4-nitrophenyl sulphone; 4-(Methylsulphonyl)nitrobenzene; 1-Methanesulfonyl-4-nitrobenzene; Methyl 4-nitrophenyl sulfone; 1-Methylsulfonyl-4-nitrobenzene; 1-(methylsulfonyl)-4-nitrobenzene; 1-(甲磺酰基)-4-硝基苯

Database IDs

• CAS Number: 2976-30-9
• MDL Number: MFCD00047803
• PubChem SID: 162071758
• PubChem CID: 258434

CALCULATED PROPERTIES

• Acid pKa: 19.631756
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75353855
• LogD (pH = 7.4): 0.75353855
• Log P: 0.75353855
• Molar Refractivity: 46.3821 cm^3
• Polarizability: 18.286987 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C; 136-138°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%