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

• ChemBase ID: 93034
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: O(c1cc(ccc1)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)
• InChIKey: WGEVFUNNEITJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[3-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: 3-(Trifluoromethoxy)hydrocinnamic acid; 3-[3-(Trifluoromethoxy)phenyl]propanoic acid 97%; 3-[3-(Trifluoromethoxy)phenyl]propionic acid; 3-[3-(三氟甲氧基)苯基]丙酸

Database IDs

• CAS Number: 168833-77-0
• MDL Number: MFCD01317834
• PubChem SID: 162079732
• PubChem CID: 2777288

CALCULATED PROPERTIES

• Acid pKa: 3.8593469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8417732
• LogD (pH = 7.4): 0.25255495
• Log P: 3.4866743
• Molar Refractivity: 45.0369 cm^3
• Polarizability: 18.41095 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%