2-(4-fluorophenoxy)acetic acid

• ChemBase ID: 11951
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: C(=O)(COc1ccc(F)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C8H7FO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: ZBIULCVFFJJYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)acetic acid
• IUPAC Traditional name: P-fluorophenoxyacetic acid; M-fluorophenoxyacetic acid
• Synonyms: 4-Fluorophenoxyacetic acid; alpha-Carboxy-4-fluoroanisole; (4-Fluorophenoxy)acetic acid 98%; 4-Fluorophenoxyacetic acid; p-FLUOROPHENOXYACETIC ACID; 2-(4-Fluorophenoxy)acetic acid; 4-氟苯氧乙酸; 4-氟苯氧基乙酸

Database IDs

• CAS Number: 405-79-8
• EC Number: 206-974-5
• MDL Number: MFCD00004304
• Beilstein Number: 2259128
• PubChem SID: 24888294; 160975258
• PubChem CID: 67882

CALCULATED PROPERTIES

• Acid pKa: 3.116942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9186478
• LogD (pH = 7.4): -2.0226889
• Log P: 1.4362597
• Molar Refractivity: 38.8222 cm^3
• Polarizability: 14.9975815 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-104.5 °C(lit.); 104-105°C; 104-105°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: FC6H4OCH2CO2H

DETAILS

MP Biomedicals - 02158137

Crystalline

MP Biomedicals - 05213117

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 850276

Packaging
5, 25 g in glass bottle