2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl trifluoromethanesulfonate

• ChemBase ID: 147790
• Molecular Formular: C13H6F3NO5S
• Molecular Mass: 345.2506496
• Monoisotopic Mass: 344.99187796
• SMILES: c1cc2cccc3c2c(c1)c(=O)n(c3=O)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)On1c(=O)c2cccc3c2c(c1=O)ccc3)(F)F
• InChI: InChI=1S/C13H6F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H
• InChIKey: LWHOMMCIJIJIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl trifluoromethanesulfonate
• IUPAC Traditional name: 2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl trifluoromethanesulfonate
• Synonyms: N-Hydroxynaphthalimide trifluoromethanesulfonate; HNT; NHN-TF; N-Hydroxynaphthalimide triflate; N-羟基萘酰亚胺三氟甲磺酸

Database IDs

• CAS Number: 85342-62-7
• MDL Number: MFCD02683478
• PubChem SID: 162241973; 24877801
• PubChem CID: 5102534

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4260604
• LogD (pH = 7.4): 3.4260604
• Log P: 3.4260604
• Molar Refractivity: 70.7325 cm^3
• Polarizability: 27.90692 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethyl lactate: <1%; PGMEA: soluble1%; γ-butyrolactone: ~2%
• Melting Point: 212.1-214.2 °C

Safety Information

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

Product Information

• Purity: ≥99%
• Grade: electronic grade
• Empirical Formula (Hill Notation): C13H6F3NO5S

DETAILS

Sigma Aldrich - 531081

Application
Cationic photoinitiator. Nonionic photoacid generator.
Packaging
1 g in amber poly