2-(4-fluorophenyl)acetic acid

• ChemBase ID: 8329
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)(Cc1ccc(cc1)F)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: MGKPFALCNDRSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)acetic acid
• IUPAC Traditional name: P-fluorophenylacetic acid
• Synonyms: 4-Fluorophenylacetic acid 98%; 4-Fluorophenylacetic acid; 4-Fluorophenylacetic acid; 2-(4-fluorophenyl)acetic acid; p-FLUOROPHENYLACETIC ACID; 4-氟苯乙酸

Database IDs

• CAS Number: 405-50-5
• EC Number: 206-972-4
• MDL Number: MFCD00004343
• Beilstein Number: 972145
• Merck Index: 144177
• PubChem SID: 160971636; 24870913; 24894761
• PubChem CID: 9837

CALCULATED PROPERTIES

• Acid pKa: 3.7593043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.012187375
• LogD (pH = 7.4): -1.5269039
• Log P: 1.7536961
• Molar Refractivity: 37.582 cm^3
• Polarizability: 14.249906 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83 °C(lit.); 81-85°C; 81-85°C; 83-85°C; 83-86 °C
• Boiling Point: 164°C/2mm; 164°C/2mm
• Flash Point: >100°C; >100°C(212°F)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 38
• Safety Statements: 22-24/25; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 97%; 98%
• Grade: purum
• Linear Formula: FC6H4CH2CO2H

DETAILS

MP Biomedicals - 05214588

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02158138

Off-white to tan crystals
May contain up to 20% of the ortho form.

Sigma Aldrich - F13304

Packaging
25, 100 g in poly bottle