3-(2-fluorophenyl)propanoic acid

• ChemBase ID: 9692
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1ccc(c(c1)CCC(=O)O)F
• Canonical SMILES: OC(=O)CCc1ccccc1F
• InChI: InChI=1S/C9H9FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: GUZLQEOSDXLCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2-fluorophenyl)propanoic acid
• Synonyms: 2-Fluorophenylpropionic acid; 3-(2-Fluorophenyl)propanoic acid 98%; 3-(2-Fluorophenyl)propionic acid; 2′-Fluorocinnamide; 3-(2-Fluorophenyl)propionic acid; 3-(2-fluorophenyl)propanoic acid; 3-(2-氟苯基)丙酸

Database IDs

• CAS Number: 1643-26-1
• MDL Number: MFCD01310820
• PubChem SID: 24885620; 160972999
• PubChem CID: 2063866

CALCULATED PROPERTIES

• Acid pKa: 4.0231414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7109875
• LogD (pH = 7.4): -0.9473818
• Log P: 2.1982646
• Molar Refractivity: 42.183 cm^3
• Polarizability: 16.073278 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C; 74-78 °C; 75-79°C; 76-78°C
• Hydrophobicity(logP): 2.046

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: FC6H4CH2CH2CO2H

DETAILS

Sigma Aldrich - 681156

Packaging
1, 5 g in glass bottle