4-(4-methoxyphenyl)-4-oxobutanoic acid

• ChemBase ID: 10734
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1c(ccc(c1)C(=O)CCC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C11H12O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: OMTDIBZSUZNVJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-methoxyphenyl)-4-oxobutanoic acid
• Synonyms: 3-(4-Methoxybenzoyl)propionic acid; β-(p-METHOXYBENZOYL)PROPIONIC ACID; 3-(4-Methoxybenzoyl)propionic acid; 4-(4-Methoxyphenyl)-4-oxobutanoic acid; 3-(4-Methoxybenzoyl)propionic acid; 3-(4-甲氧基苯甲酰)丙酸

Database IDs

• CAS Number: 3153-44-4
• EC Number: 221-593-4
• MDL Number: MFCD00002795
• Beilstein Number: 785074
• PubChem SID: 160974041; 24896612
• PubChem CID: 76613

CALCULATED PROPERTIES

• Acid pKa: 3.6263316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67186505
• LogD (pH = 7.4): -2.1355836
• Log P: 1.1980848
• Molar Refractivity: 53.8173 cm^3
• Polarizability: 20.813028 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C; 147-151°C; 148-150 °C(lit.); 148-150°C
• Hydrophobicity(logP): 1.474

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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: 95%; 97%; 98%; 98+%
• Linear Formula: CH3OC6H4COCH2CH2CO2H

DETAILS

MP Biomedicals - 05208415

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M10603

Packaging
5, 25 g in glass bottle