4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoic acid

• ChemBase ID: 9564
• Molecular Formular: C11H11FO4
• Molecular Mass: 226.2010432
• Monoisotopic Mass: 226.06413705
• SMILES: c1(cc(c(cc1)OC)F)C(=O)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1F)C(=O)CCC(=O)O
• InChI: InChI=1S/C11H11FO4/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)
• InChIKey: SNRFVYKMDZSFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
• Synonyms: 3-(3-Fluoro-4-methoxybenzoyl)propionic acid; 3-(3-Fluoro-4-methoxybenzoyl)propanoic acid 97%; 3-(3-Fluoro-4-methoxybenzoyl)propionic acid; 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoic acid; 3-(3-氟-4-甲氧基苯甲酰)丙酸

Database IDs

• CAS Number: 347-63-7
• EC Number: 206-474-7
• MDL Number: MFCD00020538
• Beilstein Number: 3322421
• PubChem SID: 24847850; 160972871
• PubChem CID: 67671

CALCULATED PROPERTIES

• Acid pKa: 3.3842492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76184124
• LogD (pH = 7.4): -2.0660565
• Log P: 1.3407867
• Molar Refractivity: 54.0337 cm^3
• Polarizability: 20.581799 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C(lit.); 168 - 170°C; 169-171°C; 169-173°C; 171-173°C
• Hydrophobicity(logP): 1.459

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%; 99%
• Linear Formula: FC6H3(OCH3)COCH2CH2CO2H

DETAILS

Sigma Aldrich - 128368

Packaging
5 g in glass bottle