9H-carbazol-2-yl trifluoromethanesulfonate

• ChemBase ID: 142052
• Molecular Formular: C13H8F3NO3S
• Molecular Mass: 315.2677296
• Monoisotopic Mass: 315.01769878
• SMILES: c1ccc2c(c1)c1ccc(cc1[nH]2)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)Oc1ccc2c(c1)[nH]c1c2cccc1
• InChI: InChI=1S/C13H8F3NO3S/c14-13(15,16)21(18,19)20-8-5-6-10-9-3-1-2-4-11(9)17-12(10)7-8/h1-7,17H
• InChIKey: DTBYYTIINYTKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-carbazol-2-yl trifluoromethanesulfonate
• IUPAC Traditional name: 9H-carbazol-2-yl trifluoromethanesulfonate
• Synonyms: 9H-Carbazol-2-yl trifluoromethanesulfonate; 9H-咔唑-2-基三氟甲磺酸酯

Database IDs

• CAS Number: 870703-52-9
• MDL Number: MFCD06411313
• PubChem SID: 162236283; 24883012
• PubChem CID: 11702417

CALCULATED PROPERTIES

• Acid pKa: 14.329113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.301596
• LogD (pH = 7.4): 4.301596
• Log P: 4.301596
• Molar Refractivity: 68.656 cm^3
• Polarizability: 28.904343 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139 °C(lit.)

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 28-36
• Safety Statements: 26-28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H319
• GHS Precautionary statements: P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H8F3NO3S

DETAILS

Sigma Aldrich - 639206

Packaging
1, 5 g in glass bottle