[(pentafluorophenyl)methyl]phosphonic acid

• ChemBase ID: 144198
• Molecular Formular: C7H4F5O3P
• Molecular Mass: 262.070637
• Monoisotopic Mass: 261.98182172
• SMILES: C(c1c(c(c(c(c1F)F)F)F)F)P(=O)(O)O
• Canonical SMILES: Fc1c(CP(=O)(O)O)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H4F5O3P/c8-3-2(1-16(13,14)15)4(9)6(11)7(12)5(3)10/h1H2,(H2,13,14,15)
• InChIKey: NTUQIHXUWNQRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pentafluorophenyl)methyl]phosphonic acid
• IUPAC Traditional name: (pentafluorophenyl)methylphosphonic acid
• Synonyms: 2,3,4,5,6-Pentafluorobenzylphosphonic acid

Database IDs

• CAS Number: 137174-84-6
• MDL Number: MFCD19053169
• PubChem SID: 162238415
• PubChem CID: 15122078

CALCULATED PROPERTIES

• Acid pKa: 1.7298646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0120705
• LogD (pH = 7.4): -1.0858705
• Log P: 1.2799785
• Molar Refractivity: 42.9964 cm^3
• Polarizability: 15.961598 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-233 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H4F5O3P

DETAILS

Sigma Aldrich - 737917

Packaging
1 g in glass bottle