4-(3,5-difluorophenyl)-4-oxobutanoic acid

• ChemBase ID: 149792
• Molecular Formular: C10H8F2O3
• Molecular Mass: 214.1655264
• Monoisotopic Mass: 214.04415056
• SMILES: c1c(cc(cc1F)F)C(=O)CCC(=O)O
• Canonical SMILES: O=C(c1cc(F)cc(c1)F)CCC(=O)O
• InChI: InChI=1S/C10H8F2O3/c11-7-3-6(4-8(12)5-7)9(13)1-2-10(14)15/h3-5H,1-2H2,(H,14,15)
• InChIKey: SSBFKGDYTIRSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-difluorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3,5-difluorophenyl)-4-oxobutanoic acid
• Synonyms: 4-(3,5-Difluorophenyl)-4-oxobutyric acid; 4-(3,5-二氟苯基)-4-氧丁酸

Database IDs

• CAS Number: 302912-30-7
• MDL Number: MFCD01320074
• PubChem SID: 162243954; 24873767
• PubChem CID: 3653818

CALCULATED PROPERTIES

• Acid pKa: 3.3416452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50210404
• LogD (pH = 7.4): -1.7757815
• Log P: 1.64116
• Molar Refractivity: 47.7869 cm^3
• Polarizability: 17.847412 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: F2C6H3COCH2CH2CO2H

DETAILS

Sigma Aldrich - 514683

Packaging
1, 5 g in glass bottle