2-fluoro-2-phenylacetic acid

• ChemBase ID: 9990
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1(ccccc1)C(F)C(=O)O
• Canonical SMILES: FC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C8H7FO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
• InChIKey: ATPPNMLQNZHDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-2-phenylacetic acid
• IUPAC Traditional name: fluoro(phenyl)acetic acid
• Synonyms: α-Fluorophenylacetic acid; α-Fluorophenylacetic acid; alpha-Fluorophenylacetic acid 99%; alpha-Fluorophenylacetic acid; α-氟苯基乙酸

Database IDs

• CAS Number: 1578-63-8
• EC Number: 216-420-4
• MDL Number: MFCD00004221
• Beilstein Number: 2087378
• PubChem SID: 160973297
• PubChem CID: 102649

CALCULATED PROPERTIES

• Acid pKa: 3.715729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0033169717
• LogD (pH = 7.4): -1.5121405
• Log P: 1.7869275
• Molar Refractivity: 37.0117 cm^3
• Polarizability: 14.273872 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C; 81-82°C; 82°C

Safety Information

• Storage Warning: TOXIC; Toxic/Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 23/24/25; 23/24/25-36/37/38
• Safety Statements: 26-27-36/37-45; 36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331; H301-H311-H331-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C8H7FO2