3-(3-fluorophenyl)-3-hydroxypropanoic acid

• ChemBase ID: 243423
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: C(C(=O)O)C(c1cc(F)ccc1)O
• Canonical SMILES: OC(=O)CC(c1cccc(c1)F)O
• InChI: InChI=1S/C9H9FO3/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,11H,5H2,(H,12,13)
• InChIKey: DOOAFGGHZKMXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-3-hydroxypropanoic acid
• IUPAC Traditional name: 3-(3-fluorophenyl)-3-hydroxypropanoic acid
• Synonyms: 3-(3-fluorophenyl)-3-hydroxypropanoic acid

Database IDs

• MDL Number: MFCD16302336
• PubChem SID: 164299333
• PubChem CID: 19770401

CALCULATED PROPERTIES

• Acid pKa: 3.8163161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.56307733
• LogD (pH = 7.4): -2.1314526
• Log P: 1.1233611
• Molar Refractivity: 43.5445 cm^3
• Polarizability: 16.753794 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.766

Product Information

• Purity: 95%