2,3,4,5,6-pentafluorobenzaldehyde

• ChemBase ID: 9579
• Molecular Formular: C7HF5O
• Molecular Mass: 196.074256
• Monoisotopic Mass: 195.99475575
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)C=O
• Canonical SMILES: O=Cc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H
• InChIKey: QJXCFMJTJYCLFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6-pentafluorobenzaldehyde
• IUPAC Traditional name: pentafluor-benzaldehyd
• Synonyms: Pentafluorobenzaldehyde; 2,3,4,5,6-Pentafluorobenzaldehyde; Pentafluorobenzaldehyde; Perfluorobenzaldehyde 98%; Pentafluorobenzaldehyde; 2,3,4,5,6-Pentafluorobenzaldehyde; 2,3,4,5,6-五氟苯甲醛; 五氟苯甲醛

Database IDs

• CAS Number: 653-37-2
• EC Number: 211-502-6
• MDL Number: MFCD00003303
• Beilstein Number: 1876550
• PubChem SID: 24887036; 24846620; 160972886
• PubChem CID: 69558

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.399258
• LogD (pH = 7.4): 2.399258
• Log P: 2.399258
• Molar Refractivity: 33.724 cm^3
• Polarizability: 11.566771 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20°C; 24-27°C; 24-28 °C(lit.); 24-28°C
• Boiling Point: 164-166 °C(lit.); 164-166°C; 164-166°C
• Flash Point: 170.6 °F; 77 °C; 77°C; 77°C(170°F)
• Density: 1.588; 1.588 g/mL at 25 °C(lit.); 1.630
• Refractive Index: 1.4500; 1.4506; 1.4510; n20/D 1.45(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, KEEP COLD, STORED UNDER ARGON; Toxic/Irritant/Air Sensitive/Store under Argon
• RTECS: CU7542000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2810; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20-36/37/38; 23-36/37/38
• Safety Statements: 23-26-36/37-45; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H332-H335; H331-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: C6F5CHO

DETAILS

Apollo Scientific Ltd - PC5440

Derivatising agent for analysis of primary amines by GC:J.Chromat. 66, 255 (1972); J.Chromat. Sci.,12, 411 (1974)

Sigma Aldrich - 103748

Application
Reagent for derivatizing primary amines for GC.
Packaging
2.5, 10, 100 g in glass bottle

REFERENCES

• Reagent for the preparation of derivatives of primary amines for GC: J. Chromat.66, 255 (1972); J. Chromat. Sci., 12, 411 (1974). For monographs on GC reagents, see: D. R. Knapp, Handbook of Analytical Derivatisation Reactions, Wiley, N.Y. (1979); Handbook of Derivatives for Chromatography, 2nd ed., K. Blau and J. M. Halket, Eds., Wiley, Chichester (1993).