1-{[(4-nitrophenyl)methyl]sulfanyl}ethan-1-one

• ChemBase ID: 141389
• Molecular Formular: C9H9NO3S
• Molecular Mass: 211.23766
• Monoisotopic Mass: 211.03031415
• SMILES: CC(=O)SCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)SCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3S/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
• InChIKey: HFWGVLOQUXAWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(4-nitrophenyl)methyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{[(4-nitrophenyl)methyl]sulfanyl}ethanone
• Synonyms: 4-Nitro-α-toluene thioacetate; S-4-Nitrobenzyl thioacetate; 4-硝基-α-甲苯硫代乙酸酯; S-4-硝基苄基硫代乙酸酯

Database IDs

• MDL Number: MFCD02755512
• PubChem SID: 162235623
• PubChem CID: 10536467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.237857
• LogD (pH = 7.4): 2.237857
• Log P: 2.237857
• Molar Refractivity: 55.695 cm^3
• Polarizability: 20.915865 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H9NO3S