3-[4-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 52555
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: C(=O)(CCc1ccc(cc1)C(F)(F)F)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-2,4-5H,3,6H2,(H,14,15)
• InChIKey: OEIUMLSCWINLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-[4-(Trifluoromethyl)phenyl]propionic acid; 4-(Trifluoromethyl)hydrocinnamic acid; 3-[4-(Trifluoromethyl)phenyl]propanoic acid; 3-[4-(Trifluoromethyl)phenyl]propionic acid; 4-(Trifluoromethyl)hydrocinnamic acid; 4-(Trifluoromethyl)phenylpropionic acid; 3-[4-(Trifluoromethyl)phenyl]propionic acid; 4-(Trifluoromethyl)hydrocinnamic acid; 3-[4-(三氟甲基)苯基]丙酸; 4-(三氟甲基)氢化肉桂酸; 3-[4-(三氟甲基)苯基]丙酸

Database IDs

• CAS Number: 53473-36-2
• MDL Number: MFCD00674032
• PubChem SID: 162057318; 24869272
• PubChem CID: 3588736

CALCULATED PROPERTIES

• Acid pKa: 4.0069804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4306303
• LogD (pH = 7.4): -0.22164112
• 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: 106-110 °C(lit.); 106-110°C; 110-114°C; 115 - 117°C; 99°C
• Hydrophobicity(logP): 2.786

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CF3C6H4CH2CH2CO2H

DETAILS

Sigma Aldrich - 457035

Packaging
1, 10 g in glass bottle