5-(4-fluorophenyl)pentanoic acid

• ChemBase ID: 10313
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: c1c(ccc(c1)CCCCC(=O)O)F
• Canonical SMILES: OC(=O)CCCCc1ccc(cc1)F
• InChI: InChI=1S/C11H13FO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8H,1-4H2,(H,13,14)
• InChIKey: BXEFPLJKYWEEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)pentanoic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)pentanoic acid
• Synonyms: 5-(4-Fluorophenyl)valeric acid; 5-(4-Fluorophenyl)pentanoic acid; 5-(4-Fluorophenyl)valeric acid; 5-(4-Fluorophenyl)valeric acid; 5-(4-Fluorophenyl)pentanoic acid; 5-(4-氟苯基)戊酸

Database IDs

• CAS Number: 24484-22-8
• MDL Number: MFCD00800242
• Beilstein Number: 7918899
• PubChem SID: 24882943; 160973620
• PubChem CID: 2734670

CALCULATED PROPERTIES

• Acid pKa: 4.363865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9223825
• LogD (pH = 7.4): 0.17180984
• Log P: 3.087402
• Molar Refractivity: 51.385 cm^3
• Polarizability: 19.6568 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C; 73-75°C; 75-77°C; 75-79 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5(CH2)4CO2H

DETAILS

Sigma Aldrich - 638471

Packaging
1 g in glass bottle