3-(2,4-difluorophenyl)propanoic acid

• ChemBase ID: 52384
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: C(=O)(CCc1c(cc(cc1)F)F)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C9H8F2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
• InChIKey: XAPRKUUFZCSOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2,4-difluorophenyl)propanoic acid
• Synonyms: 3-(2,4-Difluorophenyl)propionic acid; 3-(2,4-difluorophenyl)propanoic acid; 3-(2,4-Difluorophenyl)propionic acid; 3-(2,4-二氟苯基)丙酸

Database IDs

• CAS Number: 134672-70-1
• MDL Number: MFCD04116052
• PubChem SID: 162057147; 24883342
• PubChem CID: 4986395

CALCULATED PROPERTIES

• Acid pKa: 3.5198326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.368367
• LogD (pH = 7.4): -1.0284005
• Log P: 2.3409667
• Molar Refractivity: 42.3994 cm^3
• Polarizability: 15.877243 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C(lit.); 108 - 110°C; 109-111°C
• Hydrophobicity(logP): 2.189

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H8F2O2

DETAILS

Sigma Aldrich - 644579

Packaging
1, 5 g in glass bottle