9H-fluoren-9-ylmethyl pentafluorophenyl carbonate

• ChemBase ID: 11929
• Molecular Formular: C21H11F5O3
• Molecular Mass: 406.302256
• Monoisotopic Mass: 406.06283531
• SMILES: c1(c(c(c(c(c1F)OC(=O)OCC1c2c(c3c1cccc3)cccc2)F)F)F)F
• Canonical SMILES: O=C(Oc1c(F)c(F)c(c(c1F)F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H11F5O3/c22-15-16(23)18(25)20(19(26)17(15)24)29-21(27)28-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2
• InChIKey: CBBKZVZOEBSFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl pentafluorophenyl carbonate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl pentafluorophenyl carbonate
• Synonyms: 9-Fluorenylmethyl pentafluorophenyl carbonate; Fmoc-OPfp; Fmoc pentafluorophenyl ester; Fmoc pentafluorophenyl ester; 9-Fluorenylmethyl pentafluorophenyl carbonate; (Fluoren-9-yl)methyl pentafluorophenyl carbonate 98%; 9-芴甲基五氟苯基碳酸酯; 芴甲氧羰基五氟苯基酯; 芴甲氧羰基五氟苯基酯; 9-芴甲基五氟苯基碳酸酯

Database IDs

• CAS Number: 88744-04-1
• MDL Number: MFCD00013261
• Beilstein Number: 4594899
• PubChem SID: 160975236; 24859083
• PubChem CID: 2733201

CALCULATED PROPERTIES

• Acid pKa: 17.125717
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0991983
• LogD (pH = 7.4): 6.0991983
• Log P: 6.0991983
• Molar Refractivity: 92.9084 cm^3
• Polarizability: 35.55917 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 83-86°C; 85-87 °C(lit.); 85-87°C
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C21H11F5O3

DETAILS

Sigma Aldrich - 317535

Packaging
5 g in glass bottle
Application
Reagent for amino acid protection-activation.1