2-(pentafluorophenyl)acetic acid

• ChemBase ID: 9697
• Molecular Formular: C8H3F5O2
• Molecular Mass: 226.100236
• Monoisotopic Mass: 226.00532044
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)
• InChIKey: LGCODSNZJOVMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentafluorophenyl)acetic acid
• IUPAC Traditional name: pentafluorophenylacetic acid
• Synonyms: Pentafluorophenylacetic acid; 2,3,4,5,6-Pentafluorophenylacetic acid; Pentafluorophenylacetic acid 98%; (pentafluorophenyl)acetic acid; 2,3,4,5,6-五氟苯基乙酸

Database IDs

• CAS Number: 653-21-4
• EC Number: 211-497-0
• MDL Number: MFCD00004316
• Beilstein Number: 2056612
• PubChem SID: 160973004; 24854915
• PubChem CID: 69553

CALCULATED PROPERTIES

• Acid pKa: 2.1399784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8111883
• LogD (pH = 7.4): -1.1969638
• Log P: 2.324504
• Molar Refractivity: 38.4476 cm^3
• Polarizability: 13.917372 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110°C; 107-110°C; 108 - 110°C; 108-110 °C(lit.); 108-110°C
• Flash Point: 96°C
• Hydrophobicity(logP): 1.919

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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, Gloves

Product Information

• Purity: 95%; 98%; 98+%; 99%
• Linear Formula: C6F5CH2CO2H

DETAILS

Sigma Aldrich - 248088

Packaging
5 g in glass bottle