1-fluoro-2-methanesulfonylbenzene

• ChemBase ID: 95032
• Molecular Formular: C7H7FO2S
• Molecular Mass: 174.1926832
• Monoisotopic Mass: 174.01507868
• SMILES: S(=O)(=O)(c1c(cccc1)F)C
• Canonical SMILES: Fc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C7H7FO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: DRQGZMZPKOYPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-methanesulfonylbenzene
• IUPAC Traditional name: 1-fluoro-2-methanesulfonylbenzene
• Synonyms: 1-Fluoro-2-(methylsulphonyl)benzene; 2-Fluorophenyl methyl sulphone; 1-fluoro-2-(methylsulfonyl)benzene; 1-Fluoro-2-(methylsulfonyl)benzene; 2-Fluorophenyl methyl sulfone; 1-氟-2-(甲磺酰)苯; 2-氟苯基甲基砜

Database IDs

• CAS Number: 654-47-7
• MDL Number: MFCD03094199
• PubChem SID: 24885042; 162081683
• PubChem CID: 2778243

CALCULATED PROPERTIES

• Acid pKa: 19.549904
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9562563
• LogD (pH = 7.4): 0.9562563
• Log P: 0.9562563
• Molar Refractivity: 40.278 cm^3
• Polarizability: 16.046507 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C; 48-52°C; 50 - 52°C
• Flash Point: >110 °C; >110°C; >230 °F
• Hydrophobicity(logP): 0.77

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H7FO2S

DETAILS

Sigma Aldrich - 669385

Packaging
1, 10 g in glass bottle