3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 9686
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1c(ccc(c1)CCC(=O)O)F
• Canonical SMILES: OC(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C9H9FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
• InChIKey: ZMKXWDPUXLPHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)propanoic acid
• Synonyms: 3-(4-Fluorophenyl)propionic acid; 3-(4-Fluorophenyl)propionic acid; 3-(4-Fluorophenyl)propionic acid; 3-(4-Fluorophenyl)propanoic acid 97%; 3-(4-fluorophenyl)propanoic acid; 3-(4-氟苯基)丙酸

Database IDs

• CAS Number: 459-31-4
• EC Number: 000-000-0
• MDL Number: MFCD00060327
• Beilstein Number: 1869084
• PubChem SID: 24879871; 160972993
• PubChem CID: 136302

CALCULATED PROPERTIES

• Acid pKa: 4.022789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7106499
• LogD (pH = 7.4): -0.94758826
• Log P: 2.1982646
• Molar Refractivity: 42.183 cm^3
• Polarizability: 16.07337 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C; 86-91 °C(lit.); 87-88°C; 88-92°C; 92-94°C
• Hydrophobicity(logP): 2.046

Safety Information

• 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: 95%; 97%; 98%
• Linear Formula: FC6H4CH2CH2CO2H

DETAILS

Sigma Aldrich - 560502

Packaging
1, 5 g in glass bottle