2-fluoro-3,3-dimethyl-2,3-dihydro-1λ6,2-benzothiazole-1,1-dione

• ChemBase ID: 152347
• Molecular Formular: C9H10FNO2S
• Molecular Mass: 215.2446032
• Monoisotopic Mass: 215.04162779
• SMILES: CC1(c2ccccc2S(=O)(=O)N1F)C
• Canonical SMILES: FN1C(C)(C)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C9H10FNO2S/c1-9(2)7-5-3-4-6-8(7)14(12,13)11(9)10/h3-6H,1-2H3
• InChIKey: VMDJWSACUFRJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3,3-dimethyl-2,3-dihydro-1λ^6,2-benzothiazole-1,1-dione
• IUPAC Traditional name: 2-fluoro-3,3-dimethyl-1λ^6,2-benzothiazole-1,1-dione
• Synonyms: 2,3-Dihydro-3,3-dimethyl-2-fluoro-1,2-benzisothiazole 1,1-dioxide; N-Fluoro-2,α-cumenesultam; 2-Fluoro-3,3-dimethyl-2,3-dihydro-1,2-benzisothiazole 1,1-dioxide; 2,3-二氢-3,3-二甲基-2-氟-1,2-苯并异噻唑 1,1-二氧化物; N-氟-2,α-枯烯磺内酰胺; 2-氟-3,3-二甲基-2,3-二氢-1,2-苯并异噻唑 1,1-二氧化物

Database IDs

• CAS Number: 124170-23-6
• MDL Number: MFCD00142913
• Beilstein Number: 4746973
• PubChem SID: 24870534; 162246492
• PubChem CID: 5140912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.725957
• LogD (pH = 7.4): 1.725957
• Log P: 1.725957
• Molar Refractivity: 51.4255 cm^3
• Polarizability: 20.174318 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117 °C

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: ≥98.0% (F)
• Empirical Formula (Hill Notation): C9H10FNO2S

DETAILS

Sigma Aldrich - 46877

Other Notes
Convenient reagent for electrophilic fluorination1,2