4-(4-fluorophenyl)-4-oxobutanoic acid

• ChemBase ID: 9591
• Molecular Formular: C10H9FO3
• Molecular Mass: 196.1750632
• Monoisotopic Mass: 196.05357237
• SMILES: Fc1ccc(cc1)C(=O)CCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)F)CCC(=O)O
• InChI: InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
• InChIKey: WUYWHIAAQYQKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-fluorophenyl)-4-oxobutanoic acid
• Synonyms: 3-(4-Fluorobenzoyl)propionic acid; 3-(4-Fluorobenzoyl)propanoic acid 97%; 4-(4-fluorophenyl)-4-oxobutanoic acid; 3-(4-Fluorobenzoyl)propionic acid; R 11302; HALOPERIDOL METABOLITE III; Haloperidol metabolite III; 3-(4-Fluorobenzoyl)propionic acid; 氟哌啶醇代谢物 III; 3-(4-氟苯甲酰)丙酸

Database IDs

• CAS Number: 366-77-8
• EC Number: 206-679-1
• MDL Number: MFCD00002793
• Beilstein Number: 958145
• PubChem SID: 160972898; 24850580
• PubChem CID: 101359

CALCULATED PROPERTIES

• Acid pKa: 3.6683571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.330915
• LogD (pH = 7.4): -1.8194878
• Log P: 1.498458
• Molar Refractivity: 47.5705 cm^3
• Polarizability: 18.02216 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.); 100-102°C; 99-103°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H4COCH2CH2CO2H

DETAILS

Sigma Aldrich - 176478

Packaging
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 176478.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.