2-(3-fluorophenyl)acetic acid

• ChemBase ID: 8331
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)(Cc1cccc(c1)F)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: YEAUYVGUXSZCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)acetic acid
• IUPAC Traditional name: M-fluorophenylacetic acid
• Synonyms: 3-Fluorophenylacetic acid; 3-Fluorophenylacetic acid 98%; m-FLUOROPHENYLACETIC ACID; 3-Fluorophenylacetic acid; 2-(3-fluorophenyl)acetic acid; 3-氟苯乙酸

Database IDs

• CAS Number: 331-25-9
• EC Number: 206-360-7
• MDL Number: MFCD00004331
• Beilstein Number: 775898
• PubChem SID: 24854912; 160971638
• PubChem CID: 67617

CALCULATED PROPERTIES

• Polarizability: 14.249893 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.759389
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.012269343
• LogD (pH = 7.4): -1.5268668
• Log P: 1.7536961
• Molar Refractivity: 37.582 cm^3

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C; 42-44 °C(lit.); 42-44°C; 43-45°C; 44-48°C
• Boiling Point: 151°C/0.8mm; 151°C/0.8mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.557

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: 95%; 98%
• Linear Formula: FC6H4CH2CO2H

DETAILS

MP Biomedicals - 05214636

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 248045

Packaging
5 g in glass bottle