3-(2,3-difluorophenyl)propanoic acid

• ChemBase ID: 267196
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1(c(CCC(=O)O)cccc1F)F
• Canonical SMILES: OC(=O)CCc1cccc(c1F)F
• InChI: InChI=1S/C9H8F2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: YFYNHFVWTBQDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2,3-difluorophenyl)propanoic acid
• Synonyms: 3-(2,3-difluorophenyl)propanoic acid

Database IDs

• CAS Number: 412961-26-3
• MDL Number: MFCD04116051
• PubChem SID: 164323106
• PubChem CID: 3799336

CALCULATED PROPERTIES

• Acid pKa: 3.520482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3689918
• LogD (pH = 7.4): -1.0282003
• Log P: 2.3409667
• Molar Refractivity: 42.3994 cm^3
• Polarizability: 15.875272 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.119

Product Information

• Purity: 95%; 98%