2-pentafluorophenoxyacetic acid

• ChemBase ID: 9658
• Molecular Formular: C8H3F5O3
• Molecular Mass: 242.099636
• Monoisotopic Mass: 242.00023506
• SMILES: Fc1c(F)c(F)c(c(c1F)F)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H3F5O3/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15)
• InChIKey: SMXPFEBIAASLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-pentafluorophenoxyacetic acid
• IUPAC Traditional name: pentafluorophenoxyacetic acid
• Synonyms: Pentafluorophenoxyacetic acid; (Pentafluorophenoxy)acetic acid 98%; 2,3,4,5,6-Pentafluorophenoxyacetic acid; 2,3,4,5,6-五氟苯氧基乙酸

Database IDs

• CAS Number: 14892-14-9
• EC Number: 238-964-1
• MDL Number: MFCD00004297
• Beilstein Number: 1888139
• PubChem SID: 160972965
• PubChem CID: 84680

CALCULATED PROPERTIES

• Acid pKa: 1.8009707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2980148
• LogD (pH = 7.4): -1.5187167
• Log P: 2.0070674
• Molar Refractivity: 39.6878 cm^3
• Polarizability: 14.733513 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C; 108-110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%; 99%

DETAILS

MP Biomedicals - 05221301

MP Biomedicals Rare Chemical collection