methyl pentafluorophenyl carbonate

• ChemBase ID: 302443
• Molecular Formular: C8H3F5O3
• Molecular Mass: 242.099636
• Monoisotopic Mass: 242.00023506
• SMILES: COC(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: COC(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H3F5O3/c1-15-8(14)16-7-5(12)3(10)2(9)4(11)6(7)13/h1H3
• InChIKey: HGYOVHMDBHQLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pentafluorophenyl carbonate
• IUPAC Traditional name: methyl pentafluorophenyl carbonate
• Synonyms: Pentafluorophenyl methyl carbonate; Methyl pentafluorophenyl carbonate; 五氟苯基 碳酸 甲酯

Database IDs

• CAS Number: 36919-03-6
• MDL Number: MFCD01075723
• Beilstein Number: 2289710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9133077
• LogD (pH = 7.4): 2.9133077
• Log P: 2.9133077
• Molar Refractivity: 39.896 cm^3
• Polarizability: 14.9244995 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-31°C
• Boiling Point: 84°C/3mm

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P501A

Product Information

• Purity: 97%