3-[3-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 10183
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: c1cc(cc(c1)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)
• InChIKey: YLTJJMIWCCJIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-(Trifluoromethyl)phenylpropionic acid; 3-(3-Trifluoromethylphenyl)propionic acid; 3-(3-Carboxyprop-1-yl)benzotrifluoride; 3-[3-(Trifluoromethyl)phenyl]propanoic acid

Database IDs

• CAS Number: 585-50-2
• MDL Number: MFCD00090487
• PubChem SID: 160973490
• PubChem CID: 2777683

CALCULATED PROPERTIES

• Acid pKa: 4.0069823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.430632
• LogD (pH = 7.4): -0.2216401
• Log P: 2.9334114
• Molar Refractivity: 47.9403 cm^3
• Polarizability: 17.617434 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31°C
• Boiling Point: 149°C/11mm
• Refractive Index: 1.4678

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 98%