(pentafluorophenyl)methyl chloroformate

• ChemBase ID: 6763
• Molecular Formular: C8H2ClF5O2
• Molecular Mass: 260.545296
• Monoisotopic Mass: 259.96634808
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)COC(=O)Cl
• Canonical SMILES: ClC(=O)OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H2ClF5O2/c9-8(15)16-1-2-3(10)5(12)7(14)6(13)4(2)11/h1H2
• InChIKey: CAKTVARYLWEKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentafluorophenyl)methyl chloroformate
• IUPAC Traditional name: (pentafluorophenyl)methyl chloroformate
• Synonyms: 2,3,4,5,6-Pentafluorobenzyl chloroformate; Pentafluorobenzyl chloroformate 97%

Database IDs

• CAS Number: 53526-74-2
• MDL Number: MFCD00798136
• PubChem SID: 160970070
• PubChem CID: 2775932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3672578
• LogD (pH = 7.4): 3.3672578
• Log P: 3.3672578
• Molar Refractivity: 43.8204 cm^3
• Polarizability: 16.136864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117°C/20mm

Safety Information

• Storage Warning: Irritant; TOXIC, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC8579

Derivatisation agent for the analysis of amines, alcohols, and amino acids by Electron-Capture Negative Ion Chemical Ionisation-Mass Spectrometry.