pentafluorobenzoic acid

• ChemBase ID: 9586
• Molecular Formular: C7HF5O2
• Molecular Mass: 212.073656
• Monoisotopic Mass: 211.98967037
• SMILES: C(=O)(c1c(c(c(c(c1F)F)F)F)F)O
• Canonical SMILES: Fc1c(F)c(C(=O)O)c(c(c1F)F)F
• InChI: InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
• InChIKey: YZERDTREOUSUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorobenzoic acid
• IUPAC Traditional name: pentafluorobenzoic acid
• Synonyms: 2,3,4,5,6-Pentafluorobenzoic acid; Pentafluorobenzoic acid; 2,3,4,5,6-Pentafluorobenzoic acid; Pentafluorobenzoic acid; Pentafluorobenzoic acid 99%; 2,3,4,5,6-五氟苯甲酸; 五氟苯甲酸

Database IDs

• CAS Number: 602-94-8
• EC Number: 210-026-6
• MDL Number: MFCD00002406
• Beilstein Number: 2054395
• PubChem SID: 160972893; 24887037; 24898625
• PubChem CID: 11770

CALCULATED PROPERTIES

• Acid pKa: 2.053602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8407367
• LogD (pH = 7.4): -1.1785612
• Log P: 2.3443384
• Molar Refractivity: 34.3962 cm^3
• Polarizability: 12.194821 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.); 100-102°C; 100-104°C; 100-104°C; 101-103 °C
• Boiling Point: 219-221°C; 219-221°C; 220 °C(lit.); 220°C
• Density: 1.944

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DH6195000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-37; 26-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: C6F5CO2H

DETAILS

MP Biomedicals - 05221380

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P5360

Packaging
10 g in poly bottle

Sigma Aldrich - 76700

General description
may contain traces of pentafluorobenzamide